(3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H34O7 — CID 149158832

About (3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 149158832) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is (3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 149158832
• Molecular Formula: C24H34O7
• Molecular Weight: 434.53 g/mol
• Exact Mass: 434.23
• IUPAC Name: (3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4C(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]3[C@@H]1CCC2O
• InChI: InChI=1S/C24H34O7/c1-24-7-6-13-12-3-2-11(26)8-14(12)16(9-15(13)17(24)4-5-19(24)27)23-22(30)21(29)20(28)18(10-25)31-23/h2-3,8,13,15-23,25-30H,4-7,9-10H2,1H3/t13-,15-,16?,17+,18-,19?,20-,21+,22-,23?,24+/m1/s1
• InChIKey: VYQOYUSVFORUHC-STFCTONNSA-N
• XLogP: 0.99
• TPSA: 130.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.53
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 149158832) is (3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@]12CC[C@@H]3c4ccc(O)cc4C(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]3[C@@H]1CCC2O.

What is the InChIKey of (3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is VYQOYUSVFORUHC-STFCTONNSA-N. The full InChI is InChI=1S/C24H34O7/c1-24-7-6-13-12-3-2-11(26)8-14(12)16(9-15(13)17(24)4-5-19(24)27)23-22(30)21(29)20(28)18(10-25)31-23/h2-3,8,13,15-23,25-30H,4-7,9-10H2,1H3/t13-,15-,16?,17+,18-,19?,20-,21+,22-,23?,24+/m1/s1.

What are the key properties of (3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 434.53 g/mol, XLogP of 0.99, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 149158832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).