(3S,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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

C41H66O13 — CID 163112465

About (3S,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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 163112465) has the molecular formula C41H66O13 and a molecular weight of 766.97 g/mol. Its IUPAC name is (3S,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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: 163112465
• Molecular Formula: C41H66O13
• Molecular Weight: 766.97 g/mol
• Exact Mass: 766.45
• IUPAC Name: (3S,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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](OC[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C(=O)O)C(=CCC5C4CC[C@@]4(C)C5CC[C@@H]4[C@H](C)CCCC(C)C)C3)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C41H66O13/c1-21(2)7-6-8-22(3)28-11-12-29-26-10-9-24-17-25(13-16-41(24,39(48)49)30(26)14-15-40(28,29)5)52-37-34(46)27(33(45)31(18-42)53-37)20-50-38-36(51-23(4)44)35(47)32(19-43)54-38/h9,21-22,25-38,42-43,45-47H,6-8,10-20H2,1-5H3,(H,48,49)/t22-,25+,26?,27+,28-,29?,30?,31-,32-,33+,34-,35-,36+,37-,38-,40-,41-/m1/s1
• InChIKey: PXBZZHWPXSOTHF-XTBFITAVSA-N
• XLogP: 3.56
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.97
LogP ≤ 5	3.56
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,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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 163112465) is (3S,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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](OC[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C(=O)O)C(=CCC5C4CC[C@@]4(C)C5CC[C@@H]4[C@H](C)CCCC(C)C)C3)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O.

What is the InChIKey of (3S,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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 PXBZZHWPXSOTHF-XTBFITAVSA-N. The full InChI is InChI=1S/C41H66O13/c1-21(2)7-6-8-22(3)28-11-12-29-26-10-9-24-17-25(13-16-41(24,39(48)49)30(26)14-15-40(28,29)5)52-37-34(46)27(33(45)31(18-42)53-37)20-50-38-36(51-23(4)44)35(47)32(19-43)54-38/h9,21-22,25-38,42-43,45-47H,6-8,10-20H2,1-5H3,(H,48,49)/t22-,25+,26?,27+,28-,29?,30?,31-,32-,33+,34-,35-,36+,37-,38-,40-,41-/m1/s1.

What are the key properties of (3S,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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 766.97 g/mol, XLogP of 3.56, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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 163112465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).