ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one

C28H46O — CID 153339779

About ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one

ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one (PubChem CID 153339779) has the molecular formula C28H46O and a molecular weight of 398.68 g/mol. Its IUPAC name is ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one.

Molecular Properties

• Compound Name: ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one
• PubChem CID: 153339779
• Molecular Formula: C28H46O
• Molecular Weight: 398.68 g/mol
• Exact Mass: 398.35
• IUPAC Name: ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one
• SMILES: C=CCCCC1CCC2C3C(=O)/C(=C\C)C4CCCCC4(C)C3CCC12C.CC
• InChI: InChI=1S/C26H40O.C2H6/c1-5-7-8-11-18-13-14-21-23-22(15-17-25(18,21)3)26(4)16-10-9-12-20(26)19(6-2)24(23)27;1-2/h5-6,18,20-23H,1,7-17H2,2-4H3;1-2H3/b19-6-
• InChIKey: LDFVKYVZVXPLML-AUIYKLQISA-N
• XLogP: 8.15
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.68
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one?

The IUPAC name of ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one (CID 153339779) is ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one.

What is the SMILES notation for ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one?

The canonical SMILES for ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one is C=CCCCC1CCC2C3C(=O)/C(=C\C)C4CCCCC4(C)C3CCC12C.CC.

What is the InChIKey of ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one?

The InChIKey is LDFVKYVZVXPLML-AUIYKLQISA-N. The full InChI is InChI=1S/C26H40O.C2H6/c1-5-7-8-11-18-13-14-21-23-22(15-17-25(18,21)3)26(4)16-10-9-12-20(26)19(6-2)24(23)27;1-2/h5-6,18,20-23H,1,7-17H2,2-4H3;1-2H3/b19-6-;.

What are the key properties of ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one?

ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one has a molecular weight of 398.68 g/mol, XLogP of 8.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 153339779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).