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

C40H64O13 — CID 162965656

About (3S,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 162965656) has the molecular formula C40H64O13 and a molecular weight of 752.94 g/mol. Its IUPAC name is (3S,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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: 162965656
• Molecular Formula: C40H64O13
• Molecular Weight: 752.94 g/mol
• Exact Mass: 752.43
• IUPAC Name: (3S,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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(=O)O[C@@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C(=O)O)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]54)C3)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C40H64O13/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-23-17-24(13-16-40(23,38(47)48)28(25)14-15-39(26,27)5)50-36-33(46)34(31(44)29(18-41)51-36)53-37-35(49-22(4)43)32(45)30(19-42)52-37/h9,20-21,24-37,41-42,44-46H,6-8,10-19H2,1-5H3,(H,47,48)/t21-,24+,25+,26-,27+,28+,29-,30-,31-,32-,33-,34+,35+,36-,37-,39-,40-/m1/s1
• InChIKey: QEJKOXWSWHIIHL-ZOLSQUCLSA-N
• XLogP: 3.31
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.94
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	6
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,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 162965656) is (3S,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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(=O)O[C@@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C(=O)O)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]54)C3)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O.

What is the InChIKey of (3S,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 QEJKOXWSWHIIHL-ZOLSQUCLSA-N. The full InChI is InChI=1S/C40H64O13/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-23-17-24(13-16-40(23,38(47)48)28(25)14-15-39(26,27)5)50-36-33(46)34(31(44)29(18-41)51-36)53-37-35(49-22(4)43)32(45)30(19-42)52-37/h9,20-21,24-37,41-42,44-46H,6-8,10-19H2,1-5H3,(H,47,48)/t21-,24+,25+,26-,27+,28+,29-,30-,31-,32-,33-,34+,35+,36-,37-,39-,40-/m1/s1.

What are the key properties of (3S,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 752.94 g/mol, XLogP of 3.31, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 162965656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).