2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide

C25H40N2O2 — CID 67767077

IUPAC2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide
SMILESCC(C)(CN)C1=C2CC[C@@H]3[C@@H](CC[C@]4(C)C(CC(N)=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIInChI=1S/C25H40N2O2/c1-23(2,14-26)22-19-8-6-16-17-7-5-15(13-21(27)29)24(17,3)11-9-18(16)25(19,4)12-10-20(22)28/h15-18H,5-14,26H2,1-4H3,(H2,27,29)/t15?,16-,17-,18+,24+,25+/m0/s1
InChIKeyRBLOAQLFIRRRCE-GSIZKOOTSA-N
MW400.61 g/mol
LogP4.36
Rot. Bonds4

About 2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide

2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide (PubChem CID 67767077) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide.

Molecular Properties

Compound Name2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide
PubChem CID67767077
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide
SMILESCC(C)(CN)C1=C2CC[C@@H]3[C@@H](CC[C@]4(C)C(CC(N)=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIInChI=1S/C25H40N2O2/c1-23(2,14-26)22-19-8-6-16-17-7-5-15(13-21(27)29)24(17,3)11-9-18(16)25(19,4)12-10-20(22)28/h15-18H,5-14,26H2,1-4H3,(H2,27,29)/t15?,16-,17-,18+,24+,25+/m0/s1
InChIKeyRBLOAQLFIRRRCE-GSIZKOOTSA-N
XLogP4.36
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide with MolForge

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Related Compounds

(8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 140979414
2-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
CID 141124643
(8R,9S,10R,13S,14S,17S)-4-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68730646
[(2S)-2-[(8S,9S,10R,13S,14S,17R)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 57017842
(8S,9S,10R,13S,14S,17S)-17-acetyl-4-bromo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10691953
[(8S,9R,10R,13S,14R,17R)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11911380
(8S,9S,10R,13S,14S,17S)-4-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54106467
3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid
CID 87844175
(8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 15291393
[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470
4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 177352790
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(methylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154130926

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide?
The IUPAC name of 2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide (CID 67767077) is 2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide.
What is the SMILES notation for 2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide?
The canonical SMILES for 2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide is CC(C)(CN)C1=C2CC[C@@H]3[C@@H](CC[C@]4(C)C(CC(N)=O)CC[C@@H]34)[C@@]2(C)CCC1=O.
What is the InChIKey of 2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide?
The InChIKey is RBLOAQLFIRRRCE-GSIZKOOTSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-23(2,14-26)22-19-8-6-16-17-7-5-15(13-21(27)29)24(17,3)11-9-18(16)25(19,4)12-10-20(22)28/h15-18H,5-14,26H2,1-4H3,(H2,27,29)/t15?,16-,17-,18+,24+,25+/m0/s1.
What are the key properties of 2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide?
2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide has a molecular weight of 400.61 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide is sourced from PubChem (CID 67767077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).