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

C21H38N2O — CID 11875498

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

(3S,5S,8S,9S,10S,13S,14R,17S)-17-(2-aminoethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 11875498) has the molecular formula C21H38N2O and a molecular weight of 334.55 g/mol. Its IUPAC name is (3S,5S,8S,9S,10S,13S,14R,17S)-17-(2-aminoethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5S,8S,9S,10S,13S,14R,17S)-17-(2-aminoethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 11875498
• Molecular Formula: C21H38N2O
• Molecular Weight: 334.55 g/mol
• Exact Mass: 334.30
• IUPAC Name: (3S,5S,8S,9S,10S,13S,14R,17S)-17-(2-aminoethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@H]3CC[C@H](NCCN)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C21H38N2O/c1-20-9-7-15(24)13-14(20)3-4-16-17-5-6-19(23-12-11-22)21(17,2)10-8-18(16)20/h14-19,23-24H,3-13,22H2,1-2H3/t14-,15-,16+,17+,18-,19-,20-,21-/m0/s1
• InChIKey: UCLYPBSPTCWPOQ-AXSQLCHVSA-N
• XLogP: 3.31
• TPSA: 58.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.55
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S,5S,8S,9S,10S,13S,14R,17S)-17-(2-aminoethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 11875498) is (3S,5S,8S,9S,10S,13S,14R,17S)-17-(2-aminoethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

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

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

The InChIKey is UCLYPBSPTCWPOQ-AXSQLCHVSA-N. The full InChI is InChI=1S/C21H38N2O/c1-20-9-7-15(24)13-14(20)3-4-16-17-5-6-19(23-12-11-22)21(17,2)10-8-18(16)20/h14-19,23-24H,3-13,22H2,1-2H3/t14-,15-,16+,17+,18-,19-,20-,21-/m0/s1.

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

(3S,5S,8S,9S,10S,13S,14R,17S)-17-(2-aminoethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 334.55 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8S,9S,10S,13S,14R,17S)-17-(2-aminoethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11875498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).