(8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C31H46O3 — CID 70605415

About (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 70605415) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 70605415
• Molecular Formula: C31H46O3
• Molecular Weight: 466.71 g/mol
• Exact Mass: 466.34
• IUPAC Name: (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: COC[C@]12C(=CC[C@@H]3[C@H]1CC[C@]1(C)C(OC4=CCCC4)CC[C@@H]31)CC(OC1=CCCC1)CC2C
• InChI: InChI=1S/C31H46O3/c1-21-18-25(33-23-8-4-5-9-23)19-22-12-13-26-27-14-15-29(34-24-10-6-7-11-24)30(27,2)17-16-28(26)31(21,22)20-32-3/h8,10,12,21,25-29H,4-7,9,11,13-20H2,1-3H3/t21?,25?,26-,27-,28+,29?,30-,31-/m0/s1
• InChIKey: YXYITPWMNLHPTA-PHOQZUTRSA-N
• XLogP: 7.73
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.71
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 70605415) is (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is COC[C@]12C(=CC[C@@H]3[C@H]1CC[C@]1(C)C(OC4=CCCC4)CC[C@@H]31)CC(OC1=CCCC1)CC2C.

What is the InChIKey of (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is YXYITPWMNLHPTA-PHOQZUTRSA-N. The full InChI is InChI=1S/C31H46O3/c1-21-18-25(33-23-8-4-5-9-23)19-22-12-13-26-27-14-15-29(34-24-10-6-7-11-24)30(27,2)17-16-28(26)31(21,22)20-32-3/h8,10,12,21,25-29H,4-7,9,11,13-20H2,1-3H3/t21?,25?,26-,27-,28+,29?,30-,31-/m0/s1.

What are the key properties of (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 466.71 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 70605415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).