[(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C30H40O3 — CID 54142697

IUPAC[(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESCC(O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCC(OC(=O)c2ccccc2)C(C)(C)C1CC3
InChIInChI=1S/C30H40O3/c1-19(31)22-12-13-23-21-11-14-25-28(2,3)26(33-27(32)20-9-7-6-8-10-20)16-18-30(25,5)24(21)15-17-29(22,23)4/h6-10,13,19,22,25-26,31H,11-12,14-18H2,1-5H3/t19?,22-,25?,26?,29-,30-/m1/s1
InChIKeyOCEPTILZUDABEC-OHIHGVRXSA-N
MW448.65 g/mol
LogP6.87
Rot. Bonds3

About [(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 54142697) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is [(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID54142697
Molecular FormulaC30H40O3
Molecular Weight448.65 g/mol
Exact Mass448.30
IUPAC Name[(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESCC(O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCC(OC(=O)c2ccccc2)C(C)(C)C1CC3
InChIInChI=1S/C30H40O3/c1-19(31)22-12-13-23-21-11-14-25-28(2,3)26(33-27(32)20-9-7-6-8-10-20)16-18-30(25,5)24(21)15-17-29(22,23)4/h6-10,13,19,22,25-26,31H,11-12,14-18H2,1-5H3/t19?,22-,25?,26?,29-,30-/m1/s1
InChIKeyOCEPTILZUDABEC-OHIHGVRXSA-N
XLogP6.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

[(3S,5R,10S,13R,17R)-17-[(2S)-1-acetyloxypropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 70167702
[(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 70168363
(3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene
CID 54398369
(4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 91339326
[(3S,5R,10S,13R,14S,17R)-17-[(2S)-3-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13-tetramethyl-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 142653400
[(3S,5R,10S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 10626108
[(3S,5R,10S,13R,14S,15R,17R)-15-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 139936814
(10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 69410794
(3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 69411638
(4R)-4-[(3S,5R,10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 69412184
(3S,5R,10S,13R,17S)-17-[(1R)-1-[(3-fluorophenyl)methoxy]ethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 54189667
[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 10007808

Frequently Asked Questions

What is the IUPAC name of [(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 54142697) is [(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is CC(O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCC(OC(=O)c2ccccc2)C(C)(C)C1CC3.
What is the InChIKey of [(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is OCEPTILZUDABEC-OHIHGVRXSA-N. The full InChI is InChI=1S/C30H40O3/c1-19(31)22-12-13-23-21-11-14-25-28(2,3)26(33-27(32)20-9-7-6-8-10-20)16-18-30(25,5)24(21)15-17-29(22,23)4/h6-10,13,19,22,25-26,31H,11-12,14-18H2,1-5H3/t19?,22-,25?,26?,29-,30-/m1/s1.
What are the key properties of [(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 448.65 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 54142697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).