[17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C29H46N2O3 — CID 592916

IUPAC[17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)C(=O)NCC(C)CC#N)CCC32)C1
InChIInChI=1S/C29H46N2O3/c1-18(12-15-30)17-31-27(33)19(2)24-8-9-25-23-7-6-21-16-22(34-20(3)32)10-13-28(21,4)26(23)11-14-29(24,25)5/h18-19,21-26H,6-14,16-17H2,1-5H3,(H,31,33)
InChIKeyUTQJJEVNPXINOD-UHFFFAOYSA-N
MW470.70 g/mol
LogP5.88
Rot. Bonds6

About [17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 592916) has the molecular formula C29H46N2O3 and a molecular weight of 470.70 g/mol. Its IUPAC name is [17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID592916
Molecular FormulaC29H46N2O3
Molecular Weight470.70 g/mol
Exact Mass470.35
IUPAC Name[17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)C(=O)NCC(C)CC#N)CCC32)C1
InChIInChI=1S/C29H46N2O3/c1-18(12-15-30)17-31-27(33)19(2)24-8-9-25-23-7-6-21-16-22(34-20(3)32)10-13-28(21,4)26(23)11-14-29(24,25)5/h18-19,21-26H,6-14,16-17H2,1-5H3,(H,31,33)
InChIKeyUTQJJEVNPXINOD-UHFFFAOYSA-N
XLogP5.88
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[17-(1-acetamidoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162922681
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
[(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163081386
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163188260
[(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate
CID 22212977
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030331
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454665
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 135056239
[(3S,10S,13R,17S)-17-acetyloxy-13-(cyanomethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 118258269
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70183191
[(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029674

Frequently Asked Questions

What is the IUPAC name of [17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 592916) is [17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)C(=O)NCC(C)CC#N)CCC32)C1.
What is the InChIKey of [17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is UTQJJEVNPXINOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O3/c1-18(12-15-30)17-31-27(33)19(2)24-8-9-25-23-7-6-21-16-22(34-20(3)32)10-13-28(21,4)26(23)11-14-29(24,25)5/h18-19,21-26H,6-14,16-17H2,1-5H3,(H,31,33).
What are the key properties of [17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 470.70 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [17-[1-[(3-cyano-2-methylpropyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 592916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).