(3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C28H41NO2 — CID 56668472

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCN(Cc1ccccc1)C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C28H41NO2/c1-26-15-16-28(31,19-29(3)18-20-7-5-4-6-8-20)17-21(26)9-10-22-23-11-12-25(30)27(23,2)14-13-24(22)26/h4-8,21-24,31H,9-19H2,1-3H3/t21-,22-,23-,24-,26-,27-,28+/m0/s1
InChIKeyFWJJFJOHDWBAQD-CCHFCTFWSA-N
MW423.64 g/mol
LogP5.46
Rot. Bonds4

About (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 56668472) has the molecular formula C28H41NO2 and a molecular weight of 423.64 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID56668472
Molecular FormulaC28H41NO2
Molecular Weight423.64 g/mol
Exact Mass423.31
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCN(Cc1ccccc1)C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C28H41NO2/c1-26-15-16-28(31,19-29(3)18-20-7-5-4-6-8-20)17-21(26)9-10-22-23-11-12-25(30)27(23,2)14-13-24(22)26/h4-8,21-24,31H,9-19H2,1-3H3/t21-,22-,23-,24-,26-,27-,28+/m0/s1
InChIKeyFWJJFJOHDWBAQD-CCHFCTFWSA-N
XLogP5.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 56668472) is (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CN(Cc1ccccc1)C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is FWJJFJOHDWBAQD-CCHFCTFWSA-N. The full InChI is InChI=1S/C28H41NO2/c1-26-15-16-28(31,19-29(3)18-20-7-5-4-6-8-20)17-21(26)9-10-22-23-11-12-25(30)27(23,2)14-13-24(22)26/h4-8,21-24,31H,9-19H2,1-3H3/t21-,22-,23-,24-,26-,27-,28+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 423.64 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 56668472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).