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

C20H32O — CID 122644558

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

(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 122644558) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is (3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 122644558
• Molecular Formula: C20H32O
• Molecular Weight: 288.47 g/mol
• Exact Mass: 288.25
• IUPAC Name: (3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
• SMILES: C[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@]2(C)C(=O)CCC32)C1
• InChI: InChI=1S/C20H32O/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21)20(16,3)11-9-17(15)19/h13-17H,4-12H2,1-3H3/t13-,14?,15?,16?,17?,19-,20-/m0/s1
• InChIKey: NQJRVDPLOGMAOB-ANCKOAOASA-N
• XLogP: 5.23
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	288.47
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of (3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 122644558) is (3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

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

The canonical SMILES for (3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@]2(C)C(=O)CCC32)C1.

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

The InChIKey is NQJRVDPLOGMAOB-ANCKOAOASA-N. The full InChI is InChI=1S/C20H32O/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21)20(16,3)11-9-17(15)19/h13-17H,4-12H2,1-3H3/t13-,14?,15?,16?,17?,19-,20-/m0/s1.

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

(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 288.47 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 122644558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).