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

C20H35NO2 — CID 12961951

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

(3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 12961951) has the molecular formula C20H35NO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
• PubChem CID: 12961951
• Molecular Formula: C20H35NO2
• Molecular Weight: 321.50 g/mol
• Exact Mass: 321.27
• IUPAC Name: (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
• SMILES: CN[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C20H35NO2/c1-19-8-6-13(22)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(23)18(20)21-3/h12-18,21-23H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,17-,18-,19-,20-/m0/s1
• InChIKey: QNXQOUASZRWNFA-MBYHYQHRSA-N
• XLogP: 2.95
• TPSA: 52.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.50
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (CID 12961951) is (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.

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

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

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

The InChIKey is QNXQOUASZRWNFA-MBYHYQHRSA-N. The full InChI is InChI=1S/C20H35NO2/c1-19-8-6-13(22)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(23)18(20)21-3/h12-18,21-23H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,17-,18-,19-,20-/m0/s1.

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

(3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 321.50 g/mol, XLogP of 2.95, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 12961951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).