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

C27H47NO2 — CID 21139944

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

(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 21139944) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-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: (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
• PubChem CID: 21139944
• Molecular Formula: C27H47NO2
• Molecular Weight: 417.68 g/mol
• Exact Mass: 417.36
• IUPAC Name: (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
• SMILES: CC1CCC(C(C)[C@H]2C(O)C[C@H]3[C@@H]4CCC5CC(O)CC[C@]5(C)[C@H]4CC[C@]23C)NC1
• InChI: InChI=1S/C27H47NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-30H,5-15H2,1-4H3/t16?,17?,18?,19?,20-,21+,22+,23?,24?,25+,26+,27+/m1/s1
• InChIKey: PNCADIYJKRZFGU-CWUSGJHUSA-N
• XLogP: 5.00
• TPSA: 52.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.68
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-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 (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (CID 21139944) is (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-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 (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-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 (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is CC1CCC(C(C)[C@H]2C(O)C[C@H]3[C@@H]4CCC5CC(O)CC[C@]5(C)[C@H]4CC[C@]23C)NC1.

What is the InChIKey of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-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 PNCADIYJKRZFGU-CWUSGJHUSA-N. The full InChI is InChI=1S/C27H47NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-30H,5-15H2,1-4H3/t16?,17?,18?,19?,20-,21+,22+,23?,24?,25+,26+,27+/m1/s1.

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

(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-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 417.68 g/mol, XLogP of 5.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-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 21139944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).