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

C40H63NO12 — CID 163112455

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

(3S,8S,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid (PubChem CID 163112455) has the molecular formula C40H63NO12 and a molecular weight of 749.94 g/mol. Its IUPAC name is (3S,8S,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-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,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
• PubChem CID: 163112455
• Molecular Formula: C40H63NO12
• Molecular Weight: 749.94 g/mol
• Exact Mass: 749.44
• IUPAC Name: (3S,8S,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-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)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C(=O)O)C(=CC[C@@H]4C3CC[C@]3(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@@H]43)C2)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C40H63NO12/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-23-17-24(13-16-40(23,38(48)49)28(25)14-15-39(26,27)5)50-36-31(41-22(4)44)35(33(46)30(19-43)51-36)53-37-34(47)32(45)29(18-42)52-37/h6,8-9,20-21,24-37,42-43,45-47H,7,10-19H2,1-5H3,(H,41,44)(H,48,49)/b8-6+/t21-,24+,25+,26-,27+,28?,29-,30-,31-,32-,33-,34+,35-,36-,37+,39-,40-/m1/s1
• InChIKey: PWNUMMKERRAPNI-PSLWKKIFSA-N
• XLogP: 2.66
• TPSA: 204.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.94
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-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,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid (CID 163112455) is (3S,8S,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-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,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-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,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-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)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C(=O)O)C(=CC[C@@H]4C3CC[C@]3(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@@H]43)C2)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S,8S,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-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 PWNUMMKERRAPNI-PSLWKKIFSA-N. The full InChI is InChI=1S/C40H63NO12/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-23-17-24(13-16-40(23,38(48)49)28(25)14-15-39(26,27)5)50-36-31(41-22(4)44)35(33(46)30(19-43)51-36)53-37-34(47)32(45)29(18-42)52-37/h6,8-9,20-21,24-37,42-43,45-47H,7,10-19H2,1-5H3,(H,41,44)(H,48,49)/b8-6+/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,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid?

(3S,8S,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-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 749.94 g/mol, XLogP of 2.66, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-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 163112455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).