N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide

C23H37NO2 — CID 147830950

IUPACN-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide
SMILESC/C=C1/[C@H](O)CC2C3CCC4C[C@H](NC(C)=O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C23H37NO2/c1-5-18-21(26)13-20-17-7-6-15-12-16(24-14(2)25)8-10-22(15,3)19(17)9-11-23(18,20)4/h5,15-17,19-21,26H,6-13H2,1-4H3,(H,24,25)/b18-5-/t15?,16-,17?,19?,20?,21-,22+,23-/m1/s1
InChIKeyHRBVUQCOOVWRCT-JARPEMAPSA-N
MW359.55 g/mol
LogP4.45
Rot. Bonds1

About N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide

N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide (PubChem CID 147830950) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide
PubChem CID147830950
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC NameN-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide
SMILESC/C=C1/[C@H](O)CC2C3CCC4C[C@H](NC(C)=O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C23H37NO2/c1-5-18-21(26)13-20-17-7-6-15-12-16(24-14(2)25)8-10-22(15,3)19(17)9-11-23(18,20)4/h5,15-17,19-21,26H,6-13H2,1-4H3,(H,24,25)/b18-5-/t15?,16-,17?,19?,20?,21-,22+,23-/m1/s1
InChIKeyHRBVUQCOOVWRCT-JARPEMAPSA-N
XLogP4.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide with MolForge

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Related Compounds

(3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol
CID 134139794
(17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16-diol
CID 70880848
tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate
CID 141399986
N-[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 126611446
N-[(3S,5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 11877535
(E)-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]-2-methylbut-2-enamide
CID 14734741
N-[17-[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]-2-methylbut-2-enamide
CID 78092329
(3R,10S,13S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 53481634
2-oxo-2-[[(10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]acetic acid
CID 118905581
[(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15541547
[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate
CID 10721907
[(3R,5S,8R,9S,10S,13S,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027812

Frequently Asked Questions

What is the IUPAC name of N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide?
The IUPAC name of N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide (CID 147830950) is N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide.
What is the SMILES notation for N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide?
The canonical SMILES for N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide is C/C=C1/[C@H](O)CC2C3CCC4C[C@H](NC(C)=O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide?
The InChIKey is HRBVUQCOOVWRCT-JARPEMAPSA-N. The full InChI is InChI=1S/C23H37NO2/c1-5-18-21(26)13-20-17-7-6-15-12-16(24-14(2)25)8-10-22(15,3)19(17)9-11-23(18,20)4/h5,15-17,19-21,26H,6-13H2,1-4H3,(H,24,25)/b18-5-/t15?,16-,17?,19?,20?,21-,22+,23-/m1/s1.
What are the key properties of N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide?
N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide has a molecular weight of 359.55 g/mol, XLogP of 4.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide is sourced from PubChem (CID 147830950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).