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

C25H42O3 — CID 99566267

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

(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 99566267) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

• Compound Name: (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
• PubChem CID: 99566267
• Molecular Formula: C25H42O3
• Molecular Weight: 390.61 g/mol
• Exact Mass: 390.31
• IUPAC Name: (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
• SMILES: CCCO[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OCCC)CC[C@@H]32)C1
• InChI: InChI=1S/C25H42O3/c1-5-13-27-18-9-11-24(3)17(15-18)16-21(26)23-19-7-8-22(28-14-6-2)25(19,4)12-10-20(23)24/h17-20,22-23H,5-16H2,1-4H3/t17-,18+,19-,20-,22-,23-,24-,25-/m0/s1
• InChIKey: OJJJKBMUNCORJA-LMCOEVNYSA-N
• XLogP: 5.80
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.61
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (CID 99566267) is (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.

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

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

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

The InChIKey is OJJJKBMUNCORJA-LMCOEVNYSA-N. The full InChI is InChI=1S/C25H42O3/c1-5-13-27-18-9-11-24(3)17(15-18)16-21(26)23-19-7-8-22(28-14-6-2)25(19,4)12-10-20(23)24/h17-20,22-23H,5-16H2,1-4H3/t17-,18+,19-,20-,22-,23-,24-,25-/m0/s1.

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

(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 390.61 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 99566267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).