2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid

C37H58O6 — CID 87847742

About 2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid

2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid (PubChem CID 87847742) has the molecular formula C37H58O6 and a molecular weight of 598.87 g/mol. Its IUPAC name is 2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid
• PubChem CID: 87847742
• Molecular Formula: C37H58O6
• Molecular Weight: 598.87 g/mol
• Exact Mass: 598.42
• IUPAC Name: 2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid
• SMILES: CCCCC=CC(CCC(C(=O)O)=C1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@H]3CC[C@@]12C)=C(C)C
• InChI: InChI=1S/C37H58O6/c1-9-10-11-12-13-25(22(2)3)14-15-26(34(41)42)32-28-20-30(40)33-35(6)18-17-29(39)23(4)27(35)16-19-36(33,7)37(28,8)21-31(32)43-24(5)38/h12-13,23,27-31,33,39-40H,9-11,14-21H2,1-8H3,(H,41,42)/t23-,27+,28+,29+,30+,31-,33+,35-,36-,37-/m0/s1
• InChIKey: LXWCAYFATXSGCG-OVMSYJSVSA-N
• XLogP: 7.78
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.87
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid?

The IUPAC name of 2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid (CID 87847742) is 2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid.

What is the SMILES notation for 2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid?

The canonical SMILES for 2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid is CCCCC=CC(CCC(C(=O)O)=C1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@H]3CC[C@@]12C)=C(C)C.

What is the InChIKey of 2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid?

The InChIKey is LXWCAYFATXSGCG-OVMSYJSVSA-N. The full InChI is InChI=1S/C37H58O6/c1-9-10-11-12-13-25(22(2)3)14-15-26(34(41)42)32-28-20-30(40)33-35(6)18-17-29(39)23(4)27(35)16-19-36(33,7)37(28,8)21-31(32)43-24(5)38/h12-13,23,27-31,33,39-40H,9-11,14-21H2,1-8H3,(H,41,42)/t23-,27+,28+,29+,30+,31-,33+,35-,36-,37-/m0/s1.

What are the key properties of 2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid?

2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid has a molecular weight of 598.87 g/mol, XLogP of 7.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S,5R,8S,9R,10S,11R,13S,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]-5-propan-2-ylideneundec-6-enoic acid is sourced from PubChem (CID 87847742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).