(8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C31H38O — CID 170414582

About (8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 170414582) has the molecular formula C31H38O and a molecular weight of 426.64 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 170414582
• Molecular Formula: C31H38O
• Molecular Weight: 426.64 g/mol
• Exact Mass: 426.29
• IUPAC Name: (8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: CO[C@H]1CC[C@H]2[C@@H]3CCc4cc(C)c(C5=C(C)C5(C)c5ccccc5)cc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H38O/c1-19-17-21-11-12-24-23(15-16-30(3)27(24)13-14-28(30)32-5)26(21)18-25(19)29-20(2)31(29,4)22-9-7-6-8-10-22/h6-10,17-18,23-24,27-28H,11-16H2,1-5H3/t23-,24+,27-,28-,30-,31?/m0/s1
• InChIKey: LSMFTPNHMVDFKK-YHRYKOCYSA-N
• XLogP: 7.61
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.64
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of (8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 170414582) is (8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CO[C@H]1CC[C@H]2[C@@H]3CCc4cc(C)c(C5=C(C)C5(C)c5ccccc5)cc4[C@H]3CC[C@]12C.

What is the InChIKey of (8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The InChIKey is LSMFTPNHMVDFKK-YHRYKOCYSA-N. The full InChI is InChI=1S/C31H38O/c1-19-17-21-11-12-24-23(15-16-30(3)27(24)13-14-28(30)32-5)26(21)18-25(19)29-20(2)31(29,4)22-9-7-6-8-10-22/h6-10,17-18,23-24,27-28H,11-16H2,1-5H3/t23-,24+,27-,28-,30-,31?/m0/s1.

What are the key properties of (8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

(8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 426.64 g/mol, XLogP of 7.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-2-(2,3-dimethyl-3-phenylcyclopropen-1-yl)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 170414582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).