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

C30H48ClNO3 — CID 11813157

IUPAC3-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
SMILESC[C@]12CC[C@](O)(CN(CC3CCCCC3)C(=O)CCCl)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C30H48ClNO3/c1-28-15-16-30(35,20-32(27(34)13-17-31)19-21-6-4-3-5-7-21)18-22(28)8-9-23-24-10-11-26(33)29(24,2)14-12-25(23)28/h21-25,35H,3-20H2,1-2H3/t22-,23-,24-,25-,28-,29-,30+/m0/s1
InChIKeyUPFBXIQFWKZJJE-FOSHRBNYSA-N
MW506.17 g/mol
LogP6.37
Rot. Bonds6

About 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

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 (PubChem CID 11813157) has the molecular formula C30H48ClNO3 and a molecular weight of 506.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID11813157
Molecular FormulaC30H48ClNO3
Molecular Weight506.17 g/mol
Exact Mass505.33
IUPAC Name3-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
SMILESC[C@]12CC[C@](O)(CN(CC3CCCCC3)C(=O)CCCl)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C30H48ClNO3/c1-28-15-16-30(35,20-32(27(34)13-17-31)19-21-6-4-3-5-7-21)18-22(28)8-9-23-24-10-11-26(33)29(24,2)14-12-25(23)28/h21-25,35H,3-20H2,1-2H3/t22-,23-,24-,25-,28-,29-,30+/m0/s1
InChIKeyUPFBXIQFWKZJJE-FOSHRBNYSA-N
XLogP6.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.17
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-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
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
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-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
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
(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
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
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@](O)(CN(CC3CCCCC3)C(=O)CCCl)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is UPFBXIQFWKZJJE-FOSHRBNYSA-N. The full InChI is InChI=1S/C30H48ClNO3/c1-28-15-16-30(35,20-32(27(34)13-17-31)19-21-6-4-3-5-7-21)18-22(28)8-9-23-24-10-11-26(33)29(24,2)14-12-25(23)28/h21-25,35H,3-20H2,1-2H3/t22-,23-,24-,25-,28-,29-,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 506.17 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11813157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).