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

C33H52N2O — CID 10097199

IUPACN-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide
SMILESC[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C(=O)CCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIInChI=1S/C33H52N2O/c1-23(34(4)5)28-15-16-29-27-14-13-25-22-26(18-20-32(25,2)30(27)19-21-33(28,29)3)35(6)31(36)17-12-24-10-8-7-9-11-24/h7-11,23,25-30H,12-22H2,1-6H3/t23-,25-,26-,27-,28+,29-,30-,32-,33+/m0/s1
InChIKeyJSCQAKFYDNDOCI-BKGYVUQHSA-N
MW492.79 g/mol
LogP7.06
Rot. Bonds6

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

N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide (PubChem CID 10097199) has the molecular formula C33H52N2O and a molecular weight of 492.79 g/mol. Its IUPAC name is N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide
PubChem CID10097199
Molecular FormulaC33H52N2O
Molecular Weight492.79 g/mol
Exact Mass492.41
IUPAC NameN-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide
SMILESC[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C(=O)CCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIInChI=1S/C33H52N2O/c1-23(34(4)5)28-15-16-29-27-14-13-25-22-26(18-20-32(25,2)30(27)19-21-33(28,29)3)35(6)31(36)17-12-24-10-8-7-9-11-24/h7-11,23,25-30H,12-22H2,1-6H3/t23-,25-,26-,27-,28+,29-,30-,32-,33+/m0/s1
InChIKeyJSCQAKFYDNDOCI-BKGYVUQHSA-N
XLogP7.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide?
The IUPAC name of N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide (CID 10097199) is N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide is C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C(=O)CCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C.
What is the InChIKey of N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide?
The InChIKey is JSCQAKFYDNDOCI-BKGYVUQHSA-N. The full InChI is InChI=1S/C33H52N2O/c1-23(34(4)5)28-15-16-29-27-14-13-25-22-26(18-20-32(25,2)30(27)19-21-33(28,29)3)35(6)31(36)17-12-24-10-8-7-9-11-24/h7-11,23,25-30H,12-22H2,1-6H3/t23-,25-,26-,27-,28+,29-,30-,32-,33+/m0/s1.
What are the key properties of N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide?
N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide has a molecular weight of 492.79 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 10097199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).