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

C27H44O4 — CID 140840956

IUPACmethyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES[2H]C([C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12)C([2H])([2H])[2H]
InChIInChI=1S/C27H44O4/c1-6-18-22-15-17(28)11-13-27(22,4)21-12-14-26(3)19(16(2)7-10-23(29)31-5)8-9-20(26)24(21)25(18)30/h16-22,24,28H,6-15H2,1-5H3/t16-,17-,18-,19-,20?,21?,22+,24?,26-,27-/m1/s1/i1D3,6D/t6?,16-,17-,18-,19-,20?,21?,22+,24?,26-,27-
InChIKeyPSKSYWGQBKKPOM-BGYJTKJWSA-N
MW436.67 g/mol
LogP5.41
Rot. Bonds6

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

methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 140840956) has the molecular formula C27H44O4 and a molecular weight of 436.67 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID140840956
Molecular FormulaC27H44O4
Molecular Weight436.67 g/mol
Exact Mass436.35
IUPAC Namemethyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES[2H]C([C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12)C([2H])([2H])[2H]
InChIInChI=1S/C27H44O4/c1-6-18-22-15-17(28)11-13-27(22,4)21-12-14-26(3)19(16(2)7-10-23(29)31-5)8-9-20(26)24(21)25(18)30/h16-22,24,28H,6-15H2,1-5H3/t16-,17-,18-,19-,20?,21?,22+,24?,26-,27-/m1/s1/i1D3,6D/t6?,16-,17-,18-,19-,20?,21?,22+,24?,26-,27-
InChIKeyPSKSYWGQBKKPOM-BGYJTKJWSA-N
XLogP5.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 73078162
methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 11327989
methyl (4R)-4-(3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 144967382
methyl 4-[(3R,5S,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 138656276
ethyl (4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 131999468
methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 142308007
methyl (4R)-4-[(3R,5S,6S,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 138958086
(4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
CID 155662732
(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 90295437
methyl (4S)-4-[(3S,5S,6S,8R,9R,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11897851
methyl (4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 14445280
methyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 155316557

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 140840956) is methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is [2H]C([C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12)C([2H])([2H])[2H].
What is the InChIKey of methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is PSKSYWGQBKKPOM-BGYJTKJWSA-N. The full InChI is InChI=1S/C27H44O4/c1-6-18-22-15-17(28)11-13-27(22,4)21-12-14-26(3)19(16(2)7-10-23(29)31-5)8-9-20(26)24(21)25(18)30/h16-22,24,28H,6-15H2,1-5H3/t16-,17-,18-,19-,20?,21?,22+,24?,26-,27-/m1/s1/i1D3,6D/t6?,16-,17-,18-,19-,20?,21?,22+,24?,26-,27-.
What are the key properties of methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 436.67 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 140840956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).