4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid

C33H54O4 — CID 67924101

IUPAC4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC(=O)[C@@]2(CCCC(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C33H54O4/c1-21(2)10-8-11-22(3)25-20-28(35)33(17-9-12-29(36)37)24-13-14-26-30(4,5)27(34)16-18-31(26,6)23(24)15-19-32(25,33)7/h21-22,25-27,34H,8-20H2,1-7H3,(H,36,37)/t22-,25-,26+,27+,31-,32-,33-/m1/s1
InChIKeyMASCEBRDTOYYDO-IQPDTFBKSA-N
MW514.79 g/mol
LogP7.97
Rot. Bonds9

About 4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid

4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid (PubChem CID 67924101) has the molecular formula C33H54O4 and a molecular weight of 514.79 g/mol. Its IUPAC name is 4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid
PubChem CID67924101
Molecular FormulaC33H54O4
Molecular Weight514.79 g/mol
Exact Mass514.40
IUPAC Name4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC(=O)[C@@]2(CCCC(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C33H54O4/c1-21(2)10-8-11-22(3)25-20-28(35)33(17-9-12-29(36)37)24-13-14-26-30(4,5)27(34)16-18-31(26,6)23(24)15-19-32(25,33)7/h21-22,25-27,34H,8-20H2,1-7H3,(H,36,37)/t22-,25-,26+,27+,31-,32-,33-/m1/s1
InChIKeyMASCEBRDTOYYDO-IQPDTFBKSA-N
XLogP7.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.79
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid with MolForge

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Related Compounds

(3S,5R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428675
4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 537069
(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162901433
(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029616
(3S,10S,13R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6708537
(3S,5R,10S,13R,14S,17R)-14-(hydroxymethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15698821
CID 158932675
CID 158932675
(6R)-6-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 24862540
[(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
(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169088710
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-7,7,7-trifluoro-6-hydroxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169088692
(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-iodo-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 22209603

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid?
The IUPAC name of 4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid (CID 67924101) is 4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid.
What is the SMILES notation for 4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid?
The canonical SMILES for 4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid is CC(C)CCC[C@@H](C)[C@H]1CC(=O)[C@@]2(CCCC(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of 4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid?
The InChIKey is MASCEBRDTOYYDO-IQPDTFBKSA-N. The full InChI is InChI=1S/C33H54O4/c1-21(2)10-8-11-22(3)25-20-28(35)33(17-9-12-29(36)37)24-13-14-26-30(4,5)27(34)16-18-31(26,6)23(24)15-19-32(25,33)7/h21-22,25-27,34H,8-20H2,1-7H3,(H,36,37)/t22-,25-,26+,27+,31-,32-,33-/m1/s1.
What are the key properties of 4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid?
4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid has a molecular weight of 514.79 g/mol, XLogP of 7.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid is sourced from PubChem (CID 67924101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).