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

C27H48O2 — CID 22294405

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

(3S,5S,8S,9S,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol (PubChem CID 22294405) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is (3S,5S,8S,9S,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol.

Molecular Properties

• Compound Name: (3S,5S,8S,9S,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
• PubChem CID: 22294405
• Molecular Formula: C27H48O2
• Molecular Weight: 404.68 g/mol
• Exact Mass: 404.37
• IUPAC Name: (3S,5S,8S,9S,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C
• InChI: InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)25(21)24(29)16-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,21+,22-,23-,24-,25-,26+,27-/m1/s1
• InChIKey: YHDOHJOIKRNFGT-QOAFWKSUSA-N
• XLogP: 6.44
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.68
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (3S,5S,8S,9S,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol (CID 22294405) is (3S,5S,8S,9S,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol.

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

The canonical SMILES for (3S,5S,8S,9S,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol is CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C.

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

The InChIKey is YHDOHJOIKRNFGT-QOAFWKSUSA-N. The full InChI is InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)25(21)24(29)16-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,21+,22-,23-,24-,25-,26+,27-/m1/s1.

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

(3S,5S,8S,9S,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol has a molecular weight of 404.68 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8S,9S,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol is sourced from PubChem (CID 22294405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).