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

C43H56O6 — CID 11787210

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

(2Z)-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-(3-phenylphenyl)hept-5-enoic acid (PubChem CID 11787210) has the molecular formula C43H56O6 and a molecular weight of 668.92 g/mol. Its IUPAC name is (2Z)-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-(3-phenylphenyl)hept-5-enoic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-(3-phenylphenyl)hept-5-enoic acid
• PubChem CID: 11787210
• Molecular Formula: C43H56O6
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.41
• IUPAC Name: (2Z)-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-(3-phenylphenyl)hept-5-enoic acid
• SMILES: CC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(\CCC(=C(C)C)c1cccc(-c2ccccc2)c1)C(=O)O
• InChI: InChI=1S/C43H56O6/c1-25(2)31(30-15-11-14-29(22-30)28-12-9-8-10-13-28)16-17-32(40(47)48)38-34-23-36(46)39-41(5)20-19-35(45)26(3)33(41)18-21-42(39,6)43(34,7)24-37(38)49-27(4)44/h8-15,22,26,33-37,39,45-46H,16-21,23-24H2,1-7H3,(H,47,48)/b38-32-/t26-,33?,34?,35+,36+,37-,39-,41-,42-,43-/m0/s1
• InChIKey: LEIJUYZUMSKRJZ-MRICSZBKSA-N
• XLogP: 8.86
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.92
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-(3-phenylphenyl)hept-5-enoic acid?

The IUPAC name of (2Z)-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-(3-phenylphenyl)hept-5-enoic acid (CID 11787210) is (2Z)-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-(3-phenylphenyl)hept-5-enoic acid.

What is the SMILES notation for (2Z)-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-(3-phenylphenyl)hept-5-enoic acid?

The canonical SMILES for (2Z)-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-(3-phenylphenyl)hept-5-enoic acid is CC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(\CCC(=C(C)C)c1cccc(-c2ccccc2)c1)C(=O)O.

What is the InChIKey of (2Z)-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-(3-phenylphenyl)hept-5-enoic acid?

The InChIKey is LEIJUYZUMSKRJZ-MRICSZBKSA-N. The full InChI is InChI=1S/C43H56O6/c1-25(2)31(30-15-11-14-29(22-30)28-12-9-8-10-13-28)16-17-32(40(47)48)38-34-23-36(46)39-41(5)20-19-35(45)26(3)33(41)18-21-42(39,6)43(34,7)24-37(38)49-27(4)44/h8-15,22,26,33-37,39,45-46H,16-21,23-24H2,1-7H3,(H,47,48)/b38-32-/t26-,33?,34?,35+,36+,37-,39-,41-,42-,43-/m0/s1.

What are the key properties of (2Z)-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-(3-phenylphenyl)hept-5-enoic acid?

(2Z)-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-(3-phenylphenyl)hept-5-enoic acid has a molecular weight of 668.92 g/mol, XLogP of 8.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-(3-phenylphenyl)hept-5-enoic acid is sourced from PubChem (CID 11787210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).