(3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol

C21H34O7 — CID 162940540

About (3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol

(3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol (PubChem CID 162940540) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol.

Molecular Properties

• Compound Name: (3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol
• PubChem CID: 162940540
• Molecular Formula: C21H34O7
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.23
• IUPAC Name: (3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol
• SMILES: C[C@@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](O)[C@@H](O)[C@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
• InChI: InChI=1S/C21H34O7/c1-11(22)19(26)8-9-21(28)18(19,3)16(25)14(24)15-17(2)6-5-13(23)10-12(17)4-7-20(15,21)27/h4,11,13-16,22-28H,5-10H2,1-3H3/t11-,13+,14+,15+,16-,17+,18-,19-,20+,21-/m1/s1
• InChIKey: JBQLQIMCKFDOHK-FDDFZKMNSA-N
• XLogP: -0.41
• TPSA: 141.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.50
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol?

The IUPAC name of (3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol (CID 162940540) is (3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol.

What is the SMILES notation for (3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol?

The canonical SMILES for (3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol is C[C@@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](O)[C@@H](O)[C@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O.

What is the InChIKey of (3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol?

The InChIKey is JBQLQIMCKFDOHK-FDDFZKMNSA-N. The full InChI is InChI=1S/C21H34O7/c1-11(22)19(26)8-9-21(28)18(19,3)16(25)14(24)15-17(2)6-5-13(23)10-12(17)4-7-20(15,21)27/h4,11,13-16,22-28H,5-10H2,1-3H3/t11-,13+,14+,15+,16-,17+,18-,19-,20+,21-/m1/s1.

What are the key properties of (3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol?

(3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol has a molecular weight of 398.50 g/mol, XLogP of -0.41, 1 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol is sourced from PubChem (CID 162940540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).