methyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C28H43NO3 — CID 133064934

IUPACmethyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@@H](CCC#N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H43NO3/c1-18(7-12-26(31)32-4)21-10-11-22-19-8-9-23-20(6-5-17-29)25(30)14-16-28(23,3)24(19)13-15-27(21,22)2/h18-24H,5-16H2,1-4H3/t18-,19+,20-,21-,22+,23?,24+,27-,28+/m1/s1
InChIKeyVRGHYBDBEHSSIM-AMDLOGIUSA-N
MW441.66 g/mol
LogP6.33
Rot. Bonds6

About methyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 133064934) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is methyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID133064934
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Namemethyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@@H](CCC#N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H43NO3/c1-18(7-12-26(31)32-4)21-10-11-22-19-8-9-23-20(6-5-17-29)25(30)14-16-28(23,3)24(19)13-15-27(21,22)2/h18-24H,5-16H2,1-4H3/t18-,19+,20-,21-,22+,23?,24+,27-,28+/m1/s1
InChIKeyVRGHYBDBEHSSIM-AMDLOGIUSA-N
XLogP6.33
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

2-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetonitrile
CID 10808280
7b-Hydroxy-3-oxo-5b-cholanoic acid
CID 22833531
3-Oxo-5beta-cholanate
CID 9548901
Methyl 3,6-dioxo-5alpha-cholan-24-oate
CID 14135842
Methyl dihydrobetulonate
CID 44421394
Methyl cholanate, (5alpha)-
CID 73425414
methyl (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 247016
Bidd:pxr0105
CID 10949126
Cholan-24-oic acid, 3,7,12-trioxo-, methyl ester
CID 21141082
Methyl cholanate, (5beta)-
CID 10339412
2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile
CID 44572571
[(5S,8R,9S,14S)-17-acetyl-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 76311412

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 133064934) is methyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@@H](CCC#N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is VRGHYBDBEHSSIM-AMDLOGIUSA-N. The full InChI is InChI=1S/C28H43NO3/c1-18(7-12-26(31)32-4)21-10-11-22-19-8-9-23-20(6-5-17-29)25(30)14-16-28(23,3)24(19)13-15-27(21,22)2/h18-24H,5-16H2,1-4H3/t18-,19+,20-,21-,22+,23?,24+,27-,28+/m1/s1.
What are the key properties of methyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 441.66 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(4R,8S,9S,10R,13R,14S,17R)-4-(2-cyanoethyl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 133064934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).