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St-Ht31 P

CAT: 0926-CKA86981-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-CKA86981-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
252869-81-1
MDL Number
MFCD31544498
Smiles
CS (=O) (=O) C1=CC=CC (=C1) C2=CC (=CC (=C2) Br) O
Molecular Formula
C127H209N29O39
Molecular Weight
2,766.2 g/mol
Controlled
No

Chemical Information

st-Ht31 P
CAS Number252869-81-1
PubChem CID16138996
IUPAC Name(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(octadecanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
Molecular FormulaC127H209N29O39
Molecular Weight2766.2
XLogP0.3
Topological Polar Surface Area1080
Hydrogen Bond Donor Count35
Hydrogen Bond Acceptor Count41
Rotatable Bond Count97
Heavy Atom Count195
Formal Charge0
Complexity6200
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O
InChI
InChI=1S/C127H209N29O39/c1-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43-93(160)140-86(62-98(168)169)116(184)147-85(60-66(3)4)117(185)154-103(70(11)19-2)123(191)145-83(51-55-97(166)167)113(181)142-81(49-53-95(162)163)111(179)138-74(15)106(174)136-75(16)108(176)150-89(65-157)118(186)146-84(40-36-57-132-127(130)131)124(192)155-58-37-42-91(155)120(188)152-101(68(7)8)122(190)148-87(63-99(170)171)115(183)139-76(17)109(177)153-102(69(9)10)125(193)156-59-38-41-90(156)119(187)143-82(50-54-96(164)165)112(180)141-80(48-52-92(129)159)114(182)151-100(67(5)6)121(189)144-79(39-34-35-56-128)110(178)137-73(14)105(173)135-71(12)104(172)133-64-94(161)134-72(13)107(175)149-88(126(194)195)61-77-44-46-78(158)47-45-77/h44-47,66-76,79-91,100-103,157-158H,18-43,48-65,128H2,1-17H3,(H2,129,159)(H,133,172)(H,134,161)(H,135,173)(H,136,174)(H,137,178)(H,138,179)(H,139,183)(H,140,160)(H,141,180)(H,142,181)(H,143,187)(H,144,189)(H,145,191)(H,146,186)(H,147,184)(H,148,190)(H,149,175)(H,150,176)(H,151,182)(H,152,188)(H,153,177)(H,154,185)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,194,195)(H4,130,131,132)/t70-,71-,72-,73-,74-,75-,76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,100-,101-,102-,103-/m0/s1
InChIKey
NBDRHYCLQPRFBT-CXWVXKSOSA-N
Chemical Structure
2D Structure
2D structure of st-Ht31 P
CAS: 252869-81-1
CID: 16138996
Formula: C127H209N29O39
MW: 2766.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2766.2
XLogP30.3
Hydrogen Bond Donor Count35
Hydrogen Bond Acceptor Count41
Rotatable Bond Count97
Exact Mass2765.5296028
Monoisotopic Mass2764.5262479
Topological Polar Surface Area1080 Ų
Heavy Atom Count195
Formal Charge0
Complexity6200
Isotope Atom Count0
Defined Atom Stereocenter Count24
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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