[(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate

C39H65NO3 — CID 163741789

IUPAC[(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)NC5CCCCCCC5)CC[C@]4(C)C3CCC12C
InChIInChI=1S/C39H65NO3/c1-27(2)12-11-13-28(3)33-18-19-34-32-17-16-29-26-31(22-24-38(29,4)35(32)23-25-39(33,34)5)43-37(42)21-20-36(41)40-30-14-9-7-6-8-10-15-30/h16,27-28,30-35H,6-15,17-26H2,1-5H3,(H,40,41)/t28?,31?,32?,33?,34?,35?,38-,39?/m0/s1
InChIKeyLIKBJRMKQCNESR-QGQRJIMASA-N
MW595.95 g/mol
LogP9.95
Rot. Bonds10

About [(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate

[(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate (PubChem CID 163741789) has the molecular formula C39H65NO3 and a molecular weight of 595.95 g/mol. Its IUPAC name is [(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate
PubChem CID163741789
Molecular FormulaC39H65NO3
Molecular Weight595.95 g/mol
Exact Mass595.50
IUPAC Name[(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)NC5CCCCCCC5)CC[C@]4(C)C3CCC12C
InChIInChI=1S/C39H65NO3/c1-27(2)12-11-13-28(3)33-18-19-34-32-17-16-29-26-31(22-24-38(29,4)35(32)23-25-39(33,34)5)43-37(42)21-20-36(41)40-30-14-9-7-6-8-10-15-30/h16,27-28,30-35H,6-15,17-26H2,1-5H3,(H,40,41)/t28?,31?,32?,33?,34?,35?,38-,39?/m0/s1
InChIKeyLIKBJRMKQCNESR-QGQRJIMASA-N
XLogP9.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.95
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate with MolForge

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Related Compounds

1-O-[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 124897766
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-cyclohexylpropanoate
CID 124901396
7-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
CID 101255837
4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 137392566
4-[[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154929912
4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 57163942
2-[[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]acetic acid
CID 77465191
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobutanoate
CID 57239705
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobutanoate
CID 99569939
[(3S,8R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
CID 11944755
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 124900192
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
CID 124837004

Frequently Asked Questions

What is the IUPAC name of [(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate?
The IUPAC name of [(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate (CID 163741789) is [(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate.
What is the SMILES notation for [(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate?
The canonical SMILES for [(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)NC5CCCCCCC5)CC[C@]4(C)C3CCC12C.
What is the InChIKey of [(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate?
The InChIKey is LIKBJRMKQCNESR-QGQRJIMASA-N. The full InChI is InChI=1S/C39H65NO3/c1-27(2)12-11-13-28(3)33-18-19-34-32-17-16-29-26-31(22-24-38(29,4)35(32)23-25-39(33,34)5)43-37(42)21-20-36(41)40-30-14-9-7-6-8-10-15-30/h16,27-28,30-35H,6-15,17-26H2,1-5H3,(H,40,41)/t28?,31?,32?,33?,34?,35?,38-,39?/m0/s1.
What are the key properties of [(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate?
[(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate has a molecular weight of 595.95 g/mol, XLogP of 9.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate is sourced from PubChem (CID 163741789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).