(3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid

C39H64O13 — CID 163107757

About (3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid

(3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid (PubChem CID 163107757) has the molecular formula C39H64O13 and a molecular weight of 740.93 g/mol. Its IUPAC name is (3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid.

Molecular Properties

• Compound Name: (3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
• PubChem CID: 163107757
• Molecular Formula: C39H64O13
• Molecular Weight: 740.93 g/mol
• Exact Mass: 740.43
• IUPAC Name: (3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3C(O)C=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@@H]6O)[C@H]5O)CC[C@]4(C(=O)O)C3CC[C@@]21C
• InChI: InChI=1S/C39H64O13/c1-19(2)6-5-7-20(3)24-8-9-25-30-26(11-12-38(24,25)4)39(37(47)48)13-10-22(14-21(39)15-27(30)42)50-36-32(44)23(31(43)28(16-40)52-36)18-49-35-34(46)33(45)29(17-41)51-35/h15,19-20,22-36,40-46H,5-14,16-18H2,1-4H3,(H,47,48)/t20-,22+,23+,24-,25?,26?,27?,28-,29-,30?,31+,32-,33-,34+,35-,36-,38-,39-/m1/s1
• InChIKey: CAFDKWHNNJYZOF-FYMIKDKSSA-N
• XLogP: 1.96
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.93
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid?

The IUPAC name of (3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid (CID 163107757) is (3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid.

What is the SMILES notation for (3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid?

The canonical SMILES for (3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid is CC(C)CCC[C@@H](C)[C@H]1CCC2C3C(O)C=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@@H]6O)[C@H]5O)CC[C@]4(C(=O)O)C3CC[C@@]21C.

What is the InChIKey of (3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid?

The InChIKey is CAFDKWHNNJYZOF-FYMIKDKSSA-N. The full InChI is InChI=1S/C39H64O13/c1-19(2)6-5-7-20(3)24-8-9-25-30-26(11-12-38(24,25)4)39(37(47)48)13-10-22(14-21(39)15-27(30)42)50-36-32(44)23(31(43)28(16-40)52-36)18-49-35-34(46)33(45)29(17-41)51-35/h15,19-20,22-36,40-46H,5-14,16-18H2,1-4H3,(H,47,48)/t20-,22+,23+,24-,25?,26?,27?,28-,29-,30?,31+,32-,33-,34+,35-,36-,38-,39-/m1/s1.

What are the key properties of (3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid?

(3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid has a molecular weight of 740.93 g/mol, XLogP of 1.96, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid is sourced from PubChem (CID 163107757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).