(7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

C31H42O5 — CID 10696544

About (7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

(7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (PubChem CID 10696544) has the molecular formula C31H42O5 and a molecular weight of 494.67 g/mol. Its IUPAC name is (7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 10696544
• Molecular Formula: C31H42O5
• Molecular Weight: 494.67 g/mol
• Exact Mass: 494.30
• IUPAC Name: (7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
• SMILES: C=CC[C@@H]1C(=O)c2cc(OC3CCCCO3)ccc2[C@H]2CC[C@]3(C)[C@@H](OC4CCCCO4)CC[C@H]3[C@H]12
• InChI: InChI=1S/C31H42O5/c1-3-8-23-29-22(15-16-31(2)25(29)13-14-26(31)36-28-10-5-7-18-34-28)21-12-11-20(19-24(21)30(23)32)35-27-9-4-6-17-33-27/h3,11-12,19,22-23,25-29H,1,4-10,13-18H2,2H3/t22-,23+,25+,26+,27?,28?,29+,31+/m1/s1
• InChIKey: PULLEMQYJXLLPZ-HTWSRSJESA-N
• XLogP: 6.80
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.67
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?

The IUPAC name of (7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (CID 10696544) is (7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.

What is the SMILES notation for (7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?

The canonical SMILES for (7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is C=CC[C@@H]1C(=O)c2cc(OC3CCCCO3)ccc2[C@H]2CC[C@]3(C)[C@@H](OC4CCCCO4)CC[C@H]3[C@H]12.

What is the InChIKey of (7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?

The InChIKey is PULLEMQYJXLLPZ-HTWSRSJESA-N. The full InChI is InChI=1S/C31H42O5/c1-3-8-23-29-22(15-16-31(2)25(29)13-14-26(31)36-28-10-5-7-18-34-28)21-12-11-20(19-24(21)30(23)32)35-27-9-4-6-17-33-27/h3,11-12,19,22-23,25-29H,1,4-10,13-18H2,2H3/t22-,23+,25+,26+,27?,28?,29+,31+/m1/s1.

What are the key properties of (7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?

(7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one has a molecular weight of 494.67 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 10696544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).