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

C25H44O2 — CID 11868816

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

(3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3,17-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 11868816) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3,17-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3,17-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 11868816
• Molecular Formula: C25H44O2
• Molecular Weight: 376.63 g/mol
• Exact Mass: 376.33
• IUPAC Name: (3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3,17-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H](OCCC)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C25H44O2/c1-5-15-26-19-11-13-24(3)18(17-19)7-8-20-21-9-10-23(27-16-6-2)25(21,4)14-12-22(20)24/h18-23H,5-17H2,1-4H3/t18-,19-,20-,21+,22-,23-,24-,25-/m0/s1
• InChIKey: SRYQAYMRXKGFMI-UUHZKILRSA-N
• XLogP: 6.62
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.63
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3,17-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 11868816) is (3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3,17-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

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

The canonical SMILES for (3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3,17-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CCCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H](OCCC)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is SRYQAYMRXKGFMI-UUHZKILRSA-N. The full InChI is InChI=1S/C25H44O2/c1-5-15-26-19-11-13-24(3)18(17-19)7-8-20-21-9-10-23(27-16-6-2)25(21,4)14-12-22(20)24/h18-23H,5-17H2,1-4H3/t18-,19-,20-,21+,22-,23-,24-,25-/m0/s1.

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

(3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3,17-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 376.63 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3,17-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 11868816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).