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

C32H47NO5 — CID 11135156

IUPACN-[(3,5-dimethoxyphenyl)methyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide
SMILESCCC(=O)N(Cc1cc(OC)cc(OC)c1)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/C32H47NO5/c1-6-29(35)33(19-21-15-23(37-4)17-24(16-21)38-5)20-32(36)14-13-30(2)22(18-32)7-8-25-26-9-10-28(34)31(26,3)12-11-27(25)30/h15-17,22,25-27,36H,6-14,18-20H2,1-5H3/t22-,25-,26-,27-,30-,31-,32+/m0/s1
InChIKeyTWKUHBBNQRFPAW-HRLVRMDWSA-N
MW525.73 g/mol
LogP5.79
Rot. Bonds7

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

N-[(3,5-dimethoxyphenyl)methyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide (PubChem CID 11135156) has the molecular formula C32H47NO5 and a molecular weight of 525.73 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide
PubChem CID11135156
Molecular FormulaC32H47NO5
Molecular Weight525.73 g/mol
Exact Mass525.35
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide
SMILESCCC(=O)N(Cc1cc(OC)cc(OC)c1)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/C32H47NO5/c1-6-29(35)33(19-21-15-23(37-4)17-24(16-21)38-5)20-32(36)14-13-30(2)22(18-32)7-8-25-26-9-10-28(34)31(26,3)12-11-27(25)30/h15-17,22,25-27,36H,6-14,18-20H2,1-5H3/t22-,25-,26-,27-,30-,31-,32+/m0/s1
InChIKeyTWKUHBBNQRFPAW-HRLVRMDWSA-N
XLogP5.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(3-ethoxypropyl)-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]cyclopropanecarboxamide
CID 11005230
3-ethyl-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 561925
(3S,5S,10S,13S)-3-ethyl-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 168879000
N-decyl-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]heptanamide
CID 10918848
N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide
CID 10907388
N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide
CID 101165256
(3R,10S,13S)-3-hydroxy-10,13-dimethyl-3-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10404549
3-chloro-N-(cyclohexylmethyl)-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide
CID 11813157
2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide
CID 11048967
N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide
CID 11114679
(3R,5S,8R,9S,10S,13S,14S)-3-hexyl-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 12017210
(3R,8R,9S,10S,13S,14S)-3-dodecyl-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 11248133

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide (CID 11135156) is N-[(3,5-dimethoxyphenyl)methyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide is CCC(=O)N(Cc1cc(OC)cc(OC)c1)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 N-[(3,5-dimethoxyphenyl)methyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide?
The InChIKey is TWKUHBBNQRFPAW-HRLVRMDWSA-N. The full InChI is InChI=1S/C32H47NO5/c1-6-29(35)33(19-21-15-23(37-4)17-24(16-21)38-5)20-32(36)14-13-30(2)22(18-32)7-8-25-26-9-10-28(34)31(26,3)12-11-27(25)30/h15-17,22,25-27,36H,6-14,18-20H2,1-5H3/t22-,25-,26-,27-,30-,31-,32+/m0/s1.
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide?
N-[(3,5-dimethoxyphenyl)methyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide has a molecular weight of 525.73 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide is sourced from PubChem (CID 11135156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).