(8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

C36H58O9 — CID 101262795

About (8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

(8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde (PubChem CID 101262795) has the molecular formula C36H58O9 and a molecular weight of 634.85 g/mol. Its IUPAC name is (8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde.

Molecular Properties

• Compound Name: (8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
• PubChem CID: 101262795
• Molecular Formula: C36H58O9
• Molecular Weight: 634.85 g/mol
• Exact Mass: 634.41
• IUPAC Name: (8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
• SMILES: CC(C)=CC(O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CCC(O)C4(C)C)[C@]3(C=O)CC[C@]12C
• InChI: InChI=1S/C36H58O9/c1-19(2)14-21(39)15-20(3)22-10-11-35(7)31-25(44-32-30(43)29(42)28(41)26(17-37)45-32)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3/t20-,21?,22-,23-,25?,26-,27?,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1
• InChIKey: OGYOYYHXZZLIRV-SAWJRCOESA-N
• XLogP: 3.28
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.85
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde?

The IUPAC name of (8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde (CID 101262795) is (8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde.

What is the SMILES notation for (8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde?

The canonical SMILES for (8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde is CC(C)=CC(O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CCC(O)C4(C)C)[C@]3(C=O)CC[C@]12C.

What is the InChIKey of (8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde?

The InChIKey is OGYOYYHXZZLIRV-SAWJRCOESA-N. The full InChI is InChI=1S/C36H58O9/c1-19(2)14-21(39)15-20(3)22-10-11-35(7)31-25(44-32-30(43)29(42)28(41)26(17-37)45-32)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3/t20-,21?,22-,23-,25?,26-,27?,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1.

What are the key properties of (8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde?

(8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde has a molecular weight of 634.85 g/mol, XLogP of 3.28, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde is sourced from PubChem (CID 101262795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).