(3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(ethyl)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

C29H43NO2 — CID 56675357

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(ethyl)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
SMILESCCN(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/C29H43NO2/c1-4-30(19-21-8-6-5-7-9-21)20-29(32)17-16-27(2)22(18-29)10-11-23-24-12-13-26(31)28(24,3)15-14-25(23)27/h5-9,22-25,32H,4,10-20H2,1-3H3/t22-,23-,24-,25-,27-,28-,29+/m0/s1
InChIKeyUSXHHSOOMUXXBY-MPBYEXOBSA-N
MW437.67 g/mol
LogP5.85
Rot. Bonds5

About (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(ethyl)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(ethyl)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 56675357) has the molecular formula C29H43NO2 and a molecular weight of 437.67 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(ethyl)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(ethyl)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 CID56675357
Molecular FormulaC29H43NO2
Molecular Weight437.67 g/mol
Exact Mass437.33
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(ethyl)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
SMILESCCN(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/C29H43NO2/c1-4-30(19-21-8-6-5-7-9-21)20-29(32)17-16-27(2)22(18-29)10-11-23-24-12-13-26(31)28(24,3)15-14-25(23)27/h5-9,22-25,32H,4,10-20H2,1-3H3/t22-,23-,24-,25-,27-,28-,29+/m0/s1
InChIKeyUSXHHSOOMUXXBY-MPBYEXOBSA-N
XLogP5.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(ethyl)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(ethyl)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(ethyl)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 56675357) is (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(ethyl)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(ethyl)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(ethyl)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 CCN(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(ethyl)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 USXHHSOOMUXXBY-MPBYEXOBSA-N. The full InChI is InChI=1S/C29H43NO2/c1-4-30(19-21-8-6-5-7-9-21)20-29(32)17-16-27(2)22(18-29)10-11-23-24-12-13-26(31)28(24,3)15-14-25(23)27/h5-9,22-25,32H,4,10-20H2,1-3H3/t22-,23-,24-,25-,27-,28-,29+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(ethyl)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(ethyl)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 437.67 g/mol, XLogP of 5.85, 5 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(ethyl)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 56675357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).