(2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C30H48O2 — CID 15435550

About (2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 15435550) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 15435550
• Molecular Formula: C30H48O2
• Molecular Weight: 440.71 g/mol
• Exact Mass: 440.37
• IUPAC Name: (2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CCO/C=C1/C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C30H48O2/c1-7-32-19-22-18-30(6)23(17-28(22)31)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,5)16-15-27(24)30/h17,19-21,24-27H,7-16,18H2,1-6H3/b22-19-/t21-,24+,25-,26+,27+,29-,30+/m1/s1
• InChIKey: IKIWXPRUYYBHOY-ZGSRDPLMSA-N
• XLogP: 8.13
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.71
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 15435550) is (2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CCO/C=C1/C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12.

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

The InChIKey is IKIWXPRUYYBHOY-ZGSRDPLMSA-N. The full InChI is InChI=1S/C30H48O2/c1-7-32-19-22-18-30(6)23(17-28(22)31)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,5)16-15-27(24)30/h17,19-21,24-27H,7-16,18H2,1-6H3/b22-19-/t21-,24+,25-,26+,27+,29-,30+/m1/s1.

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

(2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 440.71 g/mol, XLogP of 8.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 15435550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).