(8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

C38H62O4 — CID 91140690

About (8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 91140690) has the molecular formula C38H62O4 and a molecular weight of 582.91 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 91140690
• Molecular Formula: C38H62O4
• Molecular Weight: 582.91 g/mol
• Exact Mass: 582.46
• IUPAC Name: (8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
• SMILES: C[C@]12C(CC[C@@H]3[C@H]1CC[C@]1(C)C(O)CC[C@@H]31)CC(O)CC2C1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C38H62O4/c1-34-15-11-24(39)19-22(34)5-7-26-29(34)13-17-36(3)30(26)14-18-38(36,42)32-21-25(40)20-23-6-8-27-28-9-10-33(41)35(28,2)16-12-31(27)37(23,32)4/h22-33,39-42H,5-21H2,1-4H3/t22?,23?,24?,25?,26-,27+,28+,29-,30+,31-,32?,33?,34+,35+,36+,37+,38?/m1/s1
• InChIKey: OOOYCIKQXQVPFZ-FMKRMFLMSA-N
• XLogP: 7.11
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.91
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 91140690) is (8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12C(CC[C@@H]3[C@H]1CC[C@]1(C)C(O)CC[C@@H]31)CC(O)CC2C1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of (8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is OOOYCIKQXQVPFZ-FMKRMFLMSA-N. The full InChI is InChI=1S/C38H62O4/c1-34-15-11-24(39)19-22(34)5-7-26-29(34)13-17-36(3)30(26)14-18-38(36,42)32-21-25(40)20-23-6-8-27-28-9-10-33(41)35(28,2)16-12-31(27)37(23,32)4/h22-33,39-42H,5-21H2,1-4H3/t22?,23?,24?,25?,26-,27+,28+,29-,30+,31-,32?,33?,34+,35+,36+,37+,38?/m1/s1.

What are the key properties of (8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?

(8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 582.91 g/mol, XLogP of 7.11, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 91140690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).