[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate

C38H62O3 — CID 129452837

About [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate

[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate (PubChem CID 129452837) has the molecular formula C38H62O3 and a molecular weight of 566.91 g/mol. Its IUPAC name is [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate.

Molecular Properties

• Compound Name: [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate
• PubChem CID: 129452837
• Molecular Formula: C38H62O3
• Molecular Weight: 566.91 g/mol
• Exact Mass: 566.47
• IUPAC Name: [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate
• SMILES: CC(C)=CCC/C(C)=C/COC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1
• InChI: InChI=1S/C38H62O3/c1-26(2)11-9-13-28(5)21-24-40-36(39)41-31-19-22-37(7)30(25-31)15-16-32-34-18-17-33(29(6)14-10-12-27(3)4)38(34,8)23-20-35(32)37/h11,15,21,27,29,31-35H,9-10,12-14,16-20,22-25H2,1-8H3/b28-21+/t29-,31-,32+,33-,34+,35+,37-,38+/m0/s1
• InChIKey: ZPMIETAIKPOMBM-CXGBHQRTSA-N
• XLogP: 11.24
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.91
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate?

The IUPAC name of [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate (CID 129452837) is [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate.

What is the SMILES notation for [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate?

The canonical SMILES for [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate is CC(C)=CCC/C(C)=C/COC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1.

What is the InChIKey of [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate?

The InChIKey is ZPMIETAIKPOMBM-CXGBHQRTSA-N. The full InChI is InChI=1S/C38H62O3/c1-26(2)11-9-13-28(5)21-24-40-36(39)41-31-19-22-37(7)30(25-31)15-16-32-34-18-17-33(29(6)14-10-12-27(3)4)38(34,8)23-20-35(32)37/h11,15,21,27,29,31-35H,9-10,12-14,16-20,22-25H2,1-8H3/b28-21+/t29-,31-,32+,33-,34+,35+,37-,38+/m0/s1.

What are the key properties of [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate?

[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate has a molecular weight of 566.91 g/mol, XLogP of 11.24, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate is sourced from PubChem (CID 129452837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).