(Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

C34H52O7 — CID 156581117

IUPAC(Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESCC(=O)OC[C@]12CC[C@H](O)C(C)(C)[C@@H]1CCC1=C2CC[C@]2(C)[C@@H]([C@H](C)[C@H](C/C=C(/C)C(=O)O)OC(C)=O)CC[C@@]12C
InChIInChI=1S/C34H52O7/c1-20(30(38)39)9-11-27(41-23(4)36)21(2)24-13-16-33(8)25-10-12-28-31(5,6)29(37)15-18-34(28,19-40-22(3)35)26(25)14-17-32(24,33)7/h9,21,24,27-29,37H,10-19H2,1-8H3,(H,38,39)/b20-9-/t21-,24+,27-,28-,29-,32+,33-,34-/m0/s1
InChIKeyUKKPVKLMFXKBEK-GACQTQHGSA-N
MW572.78 g/mol
LogP6.63
Rot. Bonds8

About (Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

(Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (PubChem CID 156581117) has the molecular formula C34H52O7 and a molecular weight of 572.78 g/mol. Its IUPAC name is (Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
PubChem CID156581117
Molecular FormulaC34H52O7
Molecular Weight572.78 g/mol
Exact Mass572.37
IUPAC Name(Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESCC(=O)OC[C@]12CC[C@H](O)C(C)(C)[C@@H]1CCC1=C2CC[C@]2(C)[C@@H]([C@H](C)[C@H](C/C=C(/C)C(=O)O)OC(C)=O)CC[C@@]12C
InChIInChI=1S/C34H52O7/c1-20(30(38)39)9-11-27(41-23(4)36)21(2)24-13-16-33(8)25-10-12-28-31(5,6)29(37)15-18-34(28,19-40-22(3)35)26(25)14-17-32(24,33)7/h9,21,24,27-29,37H,10-19H2,1-8H3,(H,38,39)/b20-9-/t21-,24+,27-,28-,29-,32+,33-,34-/m0/s1
InChIKeyUKKPVKLMFXKBEK-GACQTQHGSA-N
XLogP6.63
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.78
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The IUPAC name of (Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (CID 156581117) is (Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The canonical SMILES for (Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is CC(=O)OC[C@]12CC[C@H](O)C(C)(C)[C@@H]1CCC1=C2CC[C@]2(C)[C@@H]([C@H](C)[C@H](C/C=C(/C)C(=O)O)OC(C)=O)CC[C@@]12C.
What is the InChIKey of (Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The InChIKey is UKKPVKLMFXKBEK-GACQTQHGSA-N. The full InChI is InChI=1S/C34H52O7/c1-20(30(38)39)9-11-27(41-23(4)36)21(2)24-13-16-33(8)25-10-12-28-31(5,6)29(37)15-18-34(28,19-40-22(3)35)26(25)14-17-32(24,33)7/h9,21,24,27-29,37H,10-19H2,1-8H3,(H,38,39)/b20-9-/t21-,24+,27-,28-,29-,32+,33-,34-/m0/s1.
What are the key properties of (Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
(Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid has a molecular weight of 572.78 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S,6S)-5-acetyloxy-6-[(3S,5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 156581117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).