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

C40H64O2 — CID 101196262

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

(2E,4E)-13-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-13-oxotrideca-2,4-dienal (PubChem CID 101196262) has the molecular formula C40H64O2 and a molecular weight of 576.95 g/mol. Its IUPAC name is (2E,4E)-13-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-13-oxotrideca-2,4-dienal.

Molecular Properties

• Compound Name: (2E,4E)-13-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-13-oxotrideca-2,4-dienal
• PubChem CID: 101196262
• Molecular Formula: C40H64O2
• Molecular Weight: 576.95 g/mol
• Exact Mass: 576.49
• IUPAC Name: (2E,4E)-13-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-13-oxotrideca-2,4-dienal
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(C(=O)CCCCCCC/C=C/C=C/C=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C40H64O2/c1-30(2)17-16-18-31(3)35-22-23-36-34-21-20-33-29-32(24-26-39(33,4)37(34)25-27-40(35,36)5)38(42)19-14-12-10-8-6-7-9-11-13-15-28-41/h9,11,13,15,20,28,30-32,34-37H,6-8,10,12,14,16-19,21-27,29H2,1-5H3/b11-9+,15-13+/t31-,32?,34+,35-,36+,37+,39+,40-/m1/s1
• InChIKey: QFWRPETWHZZISZ-WSKRMUOZSA-N
• XLogP: 11.26
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.95
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2E,4E)-13-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-13-oxotrideca-2,4-dienal?

The IUPAC name of (2E,4E)-13-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-13-oxotrideca-2,4-dienal (CID 101196262) is (2E,4E)-13-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-13-oxotrideca-2,4-dienal.

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

The canonical SMILES for (2E,4E)-13-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-13-oxotrideca-2,4-dienal is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(C(=O)CCCCCCC/C=C/C=C/C=O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is QFWRPETWHZZISZ-WSKRMUOZSA-N. The full InChI is InChI=1S/C40H64O2/c1-30(2)17-16-18-31(3)35-22-23-36-34-21-20-33-29-32(24-26-39(33,4)37(34)25-27-40(35,36)5)38(42)19-14-12-10-8-6-7-9-11-13-15-28-41/h9,11,13,15,20,28,30-32,34-37H,6-8,10,12,14,16-19,21-27,29H2,1-5H3/b11-9+,15-13+/t31-,32?,34+,35-,36+,37+,39+,40-/m1/s1.

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

(2E,4E)-13-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-13-oxotrideca-2,4-dienal has a molecular weight of 576.95 g/mol, XLogP of 11.26, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-13-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-13-oxotrideca-2,4-dienal is sourced from PubChem (CID 101196262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).