(7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol

C86H110O4 — CID 158736979

About (7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol

(7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 158736979) has the molecular formula C86H110O4 and a molecular weight of 1207.82 g/mol. Its IUPAC name is (7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 158736979
• Molecular Formula: C86H110O4
• Molecular Weight: 1207.82 g/mol
• Exact Mass: 1206.84
• IUPAC Name: (7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC#CC1=CCC2C3C(C)CC4=CC(=O)CC[C@@H]4C3CC[C@]12C.CC#CC1=CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@]12C.CC#CC1=CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@]12CC.CC#CC1=CCC2C3CCC4=C[C@@H](O)CC[C@@H]4C3CC[C@]12C
• InChI: InChI=1S/2C22H28O.C21H28O.C21H26O/c1-4-5-16-6-9-20-21-14(2)12-15-13-17(23)7-8-18(15)19(21)10-11-22(16,20)3;1-3-5-16-7-11-21-20-9-6-15-14-17(23)8-10-18(15)19(20)12-13-22(16,21)4-2;2*1-3-4-15-6-10-20-19-8-5-14-13-16(22)7-9-17(14)18(19)11-12-21(15,20)2/h6,13-14,18-21H,7-12H2,1-3H3;7,14,18-21H,4,6,8-13H2,1-2H3;6,13,16-20,22H,5,7-12H2,1-2H3;6,13,17-20H,5,7-12H2,1-2H3/t14?,18-,19?,20?,21?,22+;18-,19?,20?,21?,22+;16-,17-,18?,19?,20?,21+;17-,18?,19?,20?,21+/m0000/s1
• InChIKey: ILUMKDWUYWWWAU-TWNTXNQHSA-N
• XLogP: 19.18
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.82
LogP ≤ 5	19.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 158736979) is (7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol is CC#CC1=CCC2C3C(C)CC4=CC(=O)CC[C@@H]4C3CC[C@]12C.CC#CC1=CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@]12C.CC#CC1=CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@]12CC.CC#CC1=CCC2C3CCC4=C[C@@H](O)CC[C@@H]4C3CC[C@]12C.

What is the InChIKey of (7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is ILUMKDWUYWWWAU-TWNTXNQHSA-N. The full InChI is InChI=1S/2C22H28O.C21H28O.C21H26O/c1-4-5-16-6-9-20-21-14(2)12-15-13-17(23)7-8-18(15)19(21)10-11-22(16,20)3;1-3-5-16-7-11-21-20-9-6-15-14-17(23)8-10-18(15)19(20)12-13-22(16,21)4-2;2*1-3-4-15-6-10-20-19-8-5-14-13-16(22)7-9-17(14)18(19)11-12-21(15,20)2/h6,13-14,18-21H,7-12H2,1-3H3;7,14,18-21H,4,6,8-13H2,1-2H3;6,13,16-20,22H,5,7-12H2,1-2H3;6,13,17-20H,5,7-12H2,1-2H3/t14?,18-,19?,20?,21?,22+;18-,19?,20?,21?,22+;16-,17-,18?,19?,20?,21+;17-,18?,19?,20?,21+/m0000/s1.

What are the key properties of (7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?

(7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 1207.82 g/mol, XLogP of 19.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 158736979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).