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MCC-DM1

CAT: 0013-GTR19189870Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189870Size:10 mg
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Description
MCC-DM1
CAS Number
1100692-14-5
Smiles
[H][C@@]12O[C@@]1 (C) [C@H] (CC (=O) N (C) c1cc (C\C (C) =C/C=C\[C@@H] (OC) [C@@]3 (O) C[C@] ([H]) (OC (=O) N3) [C@H]2C) cc (OC) c1Cl) OC (=O) [C@H] (C) N (C) C (=O) CCSC1CC (=O) N (CC2CCC (CC2) C (N) =O) C1=O
Molecular Formula
C47H64ClN5O13S
Molecular Weight
974.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
CAS Number1100692-14-5
PubChem CID89477327
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
Molecular FormulaC47H64ClN5O13S
Molecular Weight974.6
XLogP2
Topological Polar Surface Area262
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Heavy Atom Count67
Formal Charge0
Complexity1950
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)N)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C47H64ClN5O13S/c1-25-10-9-11-35(63-8)47(61)23-33(64-45(60)50-47)26(2)41-46(4,66-41)36(22-38(55)52(6)31-19-29(18-25)20-32(62-7)40(31)48)65-44(59)27(3)51(5)37(54)16-17-67-34-21-39(56)53(43(34)58)24-28-12-14-30(15-13-28)42(49)57/h9-11,19-20,26-28,30,33-36,41,61H,12-18,21-24H2,1-8H3,(H2,49,57)(H,50,60)/b11-9+,25-10+/t26-,27+,28?,30?,33+,34?,35-,36+,41+,46+,47+/m1/s1
InChIKey
WPWQMVXPTHKASL-JIVOYMDWSA-N
Chemical Structure
2D Structure
2D structure of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
CAS: 1100692-14-5
CID: 89477327
Formula: C47H64ClN5O13S
MW: 974.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight974.6
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass973.3909860
Monoisotopic Mass973.3909860
Topological Polar Surface Area262 Ų
Heavy Atom Count67
Formal Charge0
Complexity1950
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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