(2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

C39H54O7 — CID 166606557

IUPAC(2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC(O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](OC(=O)c4ccc(C)cc4)CC[C@]32C)/C1=C(\CCC=C(C)C)C(=O)O
InChIInChI=1S/C39H54O7/c1-22(2)10-9-11-27(35(42)43)33-29-20-30(41)34-37(6)18-17-31(46-36(44)26-14-12-23(3)13-15-26)24(4)28(37)16-19-38(34,7)39(29,8)21-32(33)45-25(5)40/h10,12-15,24,28-32,34,41H,9,11,16-21H2,1-8H3,(H,42,43)/b33-27-/t24-,28-,29-,30?,31+,32-,34?,37-,38-,39-/m0/s1
InChIKeyIANPHPFPSKRFGO-UGDJHZIHSA-N
MW634.85 g/mol
LogP7.84
Rot. Bonds7

About (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

(2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (PubChem CID 166606557) has the molecular formula C39H54O7 and a molecular weight of 634.85 g/mol. Its IUPAC name is (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name(2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
PubChem CID166606557
Molecular FormulaC39H54O7
Molecular Weight634.85 g/mol
Exact Mass634.39
IUPAC Name(2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC(O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](OC(=O)c4ccc(C)cc4)CC[C@]32C)/C1=C(\CCC=C(C)C)C(=O)O
InChIInChI=1S/C39H54O7/c1-22(2)10-9-11-27(35(42)43)33-29-20-30(41)34-37(6)18-17-31(46-36(44)26-14-12-23(3)13-15-26)24(4)28(37)16-19-38(34,7)39(29,8)21-32(33)45-25(5)40/h10,12-15,24,28-32,34,41H,9,11,16-21H2,1-8H3,(H,42,43)/b33-27-/t24-,28-,29-,30?,31+,32-,34?,37-,38-,39-/m0/s1
InChIKeyIANPHPFPSKRFGO-UGDJHZIHSA-N
XLogP7.84
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.85
LogP ≤ 57.84
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 (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?
The IUPAC name of (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (CID 166606557) is (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.
What is the SMILES notation for (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?
The canonical SMILES for (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC(O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](OC(=O)c4ccc(C)cc4)CC[C@]32C)/C1=C(\CCC=C(C)C)C(=O)O.
What is the InChIKey of (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?
The InChIKey is IANPHPFPSKRFGO-UGDJHZIHSA-N. The full InChI is InChI=1S/C39H54O7/c1-22(2)10-9-11-27(35(42)43)33-29-20-30(41)34-37(6)18-17-31(46-36(44)26-14-12-23(3)13-15-26)24(4)28(37)16-19-38(34,7)39(29,8)21-32(33)45-25(5)40/h10,12-15,24,28-32,34,41H,9,11,16-21H2,1-8H3,(H,42,43)/b33-27-/t24-,28-,29-,30?,31+,32-,34?,37-,38-,39-/m0/s1.
What are the key properties of (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?
(2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid has a molecular weight of 634.85 g/mol, XLogP of 7.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-methylbenzoyl)oxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is sourced from PubChem (CID 166606557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).