(3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C72H92N4O3 — CID 158059408

About (3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 158059408) has the molecular formula C72H92N4O3 and a molecular weight of 1061.55 g/mol. Its IUPAC name is (3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 158059408
• Molecular Formula: C72H92N4O3
• Molecular Weight: 1061.55 g/mol
• Exact Mass: 1060.72
• IUPAC Name: (3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3ccc4ccccc43)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cccc3)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3ccnc3)=CCC12
• InChI: InChI=1S/C27H31NO.C23H31NO.C22H30N2O/c1-26-14-11-20(29)17-19(26)7-8-21-22-9-10-25(27(22,2)15-12-23(21)26)28-16-13-18-5-3-4-6-24(18)28;1-22-11-9-17(25)15-16(22)5-6-18-19-7-8-21(24-13-3-4-14-24)23(19,2)12-10-20(18)22;1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3-6,10,13,16-17,21-23H,7-9,11-12,14-15H2,1-2H3;3-5,8,13-14,17-20,25H,6-7,9-12,15H2,1-2H3;3,6,11-12,14,16-19,25H,4-5,7-10,13H2,1-2H3/t21?,22?,23?,26-,27-;17-,18?,19?,20?,22-,23-;16-,17?,18?,19?,21-,22-/m000/s1
• InChIKey: FKLVXBKDPRZCEP-XAINBWEBSA-N
• XLogP: 16.54
• TPSA: 85.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.55
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 158059408) is (3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3ccc4ccccc43)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cccc3)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3ccnc3)=CCC12.

What is the InChIKey of (3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is FKLVXBKDPRZCEP-XAINBWEBSA-N. The full InChI is InChI=1S/C27H31NO.C23H31NO.C22H30N2O/c1-26-14-11-20(29)17-19(26)7-8-21-22-9-10-25(27(22,2)15-12-23(21)26)28-16-13-18-5-3-4-6-24(18)28;1-22-11-9-17(25)15-16(22)5-6-18-19-7-8-21(24-13-3-4-14-24)23(19,2)12-10-20(18)22;1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3-6,10,13,16-17,21-23H,7-9,11-12,14-15H2,1-2H3;3-5,8,13-14,17-20,25H,6-7,9-12,15H2,1-2H3;3,6,11-12,14,16-19,25H,4-5,7-10,13H2,1-2H3/t21?,22?,23?,26-,27-;17-,18?,19?,20?,22-,23-;16-,17?,18?,19?,21-,22-/m000/s1.

What are the key properties of (3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?

(3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 1061.55 g/mol, XLogP of 16.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13S)-10,13-dimethyl-17-pyrrol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 158059408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).