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ASR-490

CAT: 0607-BA8541-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8541-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2690312-67-3
Form
A solid
Molecular Formula
C34H41NO7
Molecular Weight
575.69
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

(4S,4aS,5aR,6aS,6bS,9R,9aS,11aS,11bR)-9-((S)-1-((R)-5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-9a,11b-dimethyl-1-oxo-1,4,5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-4-yl picolinate
CAS Number2690312-67-3
PubChem CID156831801
IUPAC Name[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] pyridine-2-carboxylate
Molecular FormulaC34H41NO7
Molecular Weight575.7
XLogP5.3
Topological Polar Surface Area115
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count42
Formal Charge0
Complexity1240
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6OC(=O)C7=CC=CC=N7)C)O5)C)CO
InChI
InChI=1S/C34H41NO7/c1-18-15-26(40-30(38)21(18)17-36)19(2)22-8-9-23-20-16-29-34(42-29)28(41-31(39)25-7-5-6-14-35-25)11-10-27(37)33(34,4)24(20)12-13-32(22,23)3/h5-7,10-11,14,19-20,22-24,26,28-29,36H,8-9,12-13,15-17H2,1-4H3/t19-,20-,22+,23-,24-,26+,28-,29+,32+,33-,34+/m0/s1
InChIKey
VLOZRPFAQLWDLI-RJMVMCCISA-N
Chemical Structure
2D Structure
2D structure of (4S,4aS,5aR,6aS,6bS,9R,9aS,11aS,11bR)-9-((S)-1-((R)-5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-9a,11b-dimethyl-1-oxo-1,4,5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-4-yl picolinate
CAS: 2690312-67-3
CID: 156831801
Formula: C34H41NO7
MW: 575.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight575.7
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass575.28830265
Monoisotopic Mass575.28830265
Topological Polar Surface Area115 Ų
Heavy Atom Count42
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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