(3S,7R,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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

C38H62O13 — CID 162962714

About (3S,7R,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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 162962714) has the molecular formula C38H62O13 and a molecular weight of 726.90 g/mol. Its IUPAC name is (3S,7R,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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: 162962714
• Molecular Formula: C38H62O13
• Molecular Weight: 726.90 g/mol
• Exact Mass: 726.42
• IUPAC Name: (3S,7R,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H]5O)CC[C@]4(C(=O)O)[C@H]3CC[C@]12C
• InChI: InChI=1S/C38H62O13/c1-18(2)6-5-7-19(3)22-8-9-23-28-24(11-12-37(22,23)4)38(36(46)47)13-10-21(14-20(38)15-25(28)41)48-35-32(45)33(30(43)27(17-40)50-35)51-34-31(44)29(42)26(16-39)49-34/h15,18-19,21-35,39-45H,5-14,16-17H2,1-4H3,(H,46,47)/t19-,21+,22-,23+,24+,25+,26-,27+,28+,29-,30-,31-,32+,33+,34+,35-,37-,38-/m1/s1
• InChIKey: CVXPRXYPQSAZGH-GKKQJCNZSA-N
• XLogP: 1.71
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.90
LogP ≤ 5	1.71
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,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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 162962714) is (3S,7R,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H]5O)CC[C@]4(C(=O)O)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,7R,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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 CVXPRXYPQSAZGH-GKKQJCNZSA-N. The full InChI is InChI=1S/C38H62O13/c1-18(2)6-5-7-19(3)22-8-9-23-28-24(11-12-37(22,23)4)38(36(46)47)13-10-21(14-20(38)15-25(28)41)48-35-32(45)33(30(43)27(17-40)50-35)51-34-31(44)29(42)26(16-39)49-34/h15,18-19,21-35,39-45H,5-14,16-17H2,1-4H3,(H,46,47)/t19-,21+,22-,23+,24+,25+,26-,27+,28+,29-,30-,31-,32+,33+,34+,35-,37-,38-/m1/s1.

What are the key properties of (3S,7R,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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 726.90 g/mol, XLogP of 1.71, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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 162962714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).