N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide

C28H41NO4 — CID 70558401

IUPACN-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide
SMILESCCCCCCNC(=O)C(=O)[C@H]1C(C)C[C@H]2[C@@H]3CCC4=CC(O)=CC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H41NO4/c1-5-6-7-8-13-29-26(33)25(32)24-17(2)14-22-20-10-9-18-15-19(30)16-23(31)28(18,4)21(20)11-12-27(22,24)3/h15-17,20-22,24,30H,5-14H2,1-4H3,(H,29,33)/t17?,20-,21+,22+,24-,27+,28+/m1/s1
InChIKeyJXFWURDGBBFCOO-KPOSFVHOSA-N
MW455.64 g/mol
LogP5.31
Rot. Bonds7

About N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide

N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide (PubChem CID 70558401) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide
PubChem CID70558401
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC NameN-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide
SMILESCCCCCCNC(=O)C(=O)[C@H]1C(C)C[C@H]2[C@@H]3CCC4=CC(O)=CC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H41NO4/c1-5-6-7-8-13-29-26(33)25(32)24-17(2)14-22-20-10-9-18-15-19(30)16-23(31)28(18,4)21(20)11-12-27(22,24)3/h15-17,20-22,24,30H,5-14H2,1-4H3,(H,29,33)/t17?,20-,21+,22+,24-,27+,28+/m1/s1
InChIKeyJXFWURDGBBFCOO-KPOSFVHOSA-N
XLogP5.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,16R)-3-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 69116978
[(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate
CID 68901930
[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate
CID 168849554
(8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 123293149
2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid
CID 70235412
(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 154292859
(8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one
CID 70557029
(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 87549341
(8S,9R,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872193
10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 77166755
(8S,9S,10R,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67780269
[(8S,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 123862203

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide?
The IUPAC name of N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide (CID 70558401) is N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide.
What is the SMILES notation for N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide?
The canonical SMILES for N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide is CCCCCCNC(=O)C(=O)[C@H]1C(C)C[C@H]2[C@@H]3CCC4=CC(O)=CC(=O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide?
The InChIKey is JXFWURDGBBFCOO-KPOSFVHOSA-N. The full InChI is InChI=1S/C28H41NO4/c1-5-6-7-8-13-29-26(33)25(32)24-17(2)14-22-20-10-9-18-15-19(30)16-23(31)28(18,4)21(20)11-12-27(22,24)3/h15-17,20-22,24,30H,5-14H2,1-4H3,(H,29,33)/t17?,20-,21+,22+,24-,27+,28+/m1/s1.
What are the key properties of N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide?
N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide has a molecular weight of 455.64 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide is sourced from PubChem (CID 70558401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).