(3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C31H50O2 — CID 162905146

About (3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

(3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 162905146) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is (3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

• Compound Name: (3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• PubChem CID: 162905146
• Molecular Formula: C31H50O2
• Molecular Weight: 454.74 g/mol
• Exact Mass: 454.38
• IUPAC Name: (3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• SMILES: C=C(C)C(/C=C/C(C)[C@H]1CCC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)(C)C
• InChI: InChI=1S/C31H50O2/c1-19(2)23(29(4,5)6)10-9-20(3)24-11-12-25-28-26(14-16-31(24,25)8)30(7)15-13-22(32)17-21(30)18-27(28)33/h9-10,18,20,22-28,32-33H,1,11-17H2,2-8H3/b10-9+/t20?,22-,23?,24+,25?,26?,27?,28?,30-,31+/m0/s1
• InChIKey: FGXRQUHWLBWKIC-PXJZGHEGSA-N
• XLogP: 7.33
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.74
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The IUPAC name of (3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 162905146) is (3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

What is the SMILES notation for (3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The canonical SMILES for (3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is C=C(C)C(/C=C/C(C)[C@H]1CCC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)(C)C.

What is the InChIKey of (3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The InChIKey is FGXRQUHWLBWKIC-PXJZGHEGSA-N. The full InChI is InChI=1S/C31H50O2/c1-19(2)23(29(4,5)6)10-9-20(3)24-11-12-25-28-26(14-16-31(24,25)8)30(7)15-13-22(32)17-21(30)18-27(28)33/h9-10,18,20,22-28,32-33H,1,11-17H2,2-8H3/b10-9+/t20?,22-,23?,24+,25?,26?,27?,28?,30-,31+/m0/s1.

What are the key properties of (3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

(3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 454.74 g/mol, XLogP of 7.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 162905146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).