[(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate

C28H40O6 — CID 23272079

About [(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate

[(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate (PubChem CID 23272079) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is [(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate.

Molecular Properties

• Compound Name: [(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate
• PubChem CID: 23272079
• Molecular Formula: C28H40O6
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.28
• IUPAC Name: [(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate
• SMILES: CC(=O)OCC/C=C1\[C@@H](OC(C)=O)CC2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C28H40O6/c1-17(29)32-14-6-7-24-26(34-19(3)31)16-25-22-9-8-20-15-21(33-18(2)30)10-12-27(20,4)23(22)11-13-28(24,25)5/h7-8,21-23,25-26H,6,9-16H2,1-5H3/b24-7+/t21-,22?,23?,25?,26-,27-,28+/m0/s1
• InChIKey: JGSFPNQVJQGDSA-ATHCXTGJSA-N
• XLogP: 5.30
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate?

The IUPAC name of [(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate (CID 23272079) is [(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate.

What is the SMILES notation for [(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate?

The canonical SMILES for [(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate is CC(=O)OCC/C=C1\[C@@H](OC(C)=O)CC2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of [(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate?

The InChIKey is JGSFPNQVJQGDSA-ATHCXTGJSA-N. The full InChI is InChI=1S/C28H40O6/c1-17(29)32-14-6-7-24-26(34-19(3)31)16-25-22-9-8-20-15-21(33-18(2)30)10-12-27(20,4)23(22)11-13-28(24,25)5/h7-8,21-23,25-26H,6,9-16H2,1-5H3/b24-7+/t21-,22?,23?,25?,26-,27-,28+/m0/s1.

What are the key properties of [(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate?

[(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate has a molecular weight of 472.62 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate is sourced from PubChem (CID 23272079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).