(3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C31H52O6 — CID 162945587

About (3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

(3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 162945587) has the molecular formula C31H52O6 and a molecular weight of 520.75 g/mol. Its IUPAC name is (3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

• Compound Name: (3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• PubChem CID: 162945587
• Molecular Formula: C31H52O6
• Molecular Weight: 520.75 g/mol
• Exact Mass: 520.38
• IUPAC Name: (3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• SMILES: CO[C@@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@]3(C)[C@H](O)C[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C
• InChI: InChI=1S/C31H52O6/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(37-26(17)36-8)25(34)28(3,4)35)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h10,17-19,21-26,32-35H,9,11-16H2,1-8H3/t17-,18-,19+,21-,22-,23+,24+,25-,26+,29-,30+,31-/m0/s1
• InChIKey: SBQFQOLBZXKZRP-IHLFKDTNSA-N
• XLogP: 4.43
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.75
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The IUPAC name of (3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 162945587) is (3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

What is the SMILES notation for (3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The canonical SMILES for (3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is CO[C@@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@]3(C)[C@H](O)C[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C.

What is the InChIKey of (3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The InChIKey is SBQFQOLBZXKZRP-IHLFKDTNSA-N. The full InChI is InChI=1S/C31H52O6/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(37-26(17)36-8)25(34)28(3,4)35)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h10,17-19,21-26,32-35H,9,11-16H2,1-8H3/t17-,18-,19+,21-,22-,23+,24+,25-,26+,29-,30+,31-/m0/s1.

What are the key properties of (3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

(3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 520.75 g/mol, XLogP of 4.43, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 162945587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).