(2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

C33H48O8 — CID 118728787

About (2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

(2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (PubChem CID 118728787) has the molecular formula C33H48O8 and a molecular weight of 572.74 g/mol. Its IUPAC name is (2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
• PubChem CID: 118728787
• Molecular Formula: C33H48O8
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.33
• IUPAC Name: (2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
• SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4[C@@H](O)[C@H](OC(C)=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C33H48O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(37)29(41-20(5)35)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,18,22,24-25,27-29,37H,9,11-16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27-,28-,29+,31-,32+,33-/m1/s1
• InChIKey: KQKOYHKQSDNIFC-OPYBGVSPSA-N
• XLogP: 5.42
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

The IUPAC name of (2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (CID 118728787) is (2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.

What is the SMILES notation for (2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

The canonical SMILES for (2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4[C@@H](O)[C@H](OC(C)=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O.

What is the InChIKey of (2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

The InChIKey is KQKOYHKQSDNIFC-OPYBGVSPSA-N. The full InChI is InChI=1S/C33H48O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(37)29(41-20(5)35)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,18,22,24-25,27-29,37H,9,11-16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27-,28-,29+,31-,32+,33-/m1/s1.

What are the key properties of (2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

(2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid has a molecular weight of 572.74 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is sourced from PubChem (CID 118728787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).