bis[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] nona-3,6-diynedioate

C63H96O4 — CID 18730955

IUPACbis[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] nona-3,6-diynedioate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CC#CCC#CCC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)CCC4(C)C3CCC12C
InChIInChI=1S/C63H96O4/c1-42(2)18-16-20-44(5)52-28-30-54-50-26-24-46-40-48(32-36-60(46,7)56(50)34-38-62(52,54)9)66-58(64)22-14-12-11-13-15-23-59(65)67-49-33-37-61(8)47(41-49)25-27-51-55-31-29-53(45(6)21-17-19-43(3)4)63(55,10)39-35-57(51)61/h24-25,42-45,48-57H,11,16-23,26-41H2,1-10H3
InChIKeyPWOQFPZHXHUQCI-UHFFFAOYSA-N
MW917.46 g/mol
LogP16.07
Rot. Bonds14

About bis[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] nona-3,6-diynedioate

bis[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] nona-3,6-diynedioate (PubChem CID 18730955) has the molecular formula C63H96O4 and a molecular weight of 917.46 g/mol. Its IUPAC name is bis[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] nona-3,6-diynedioate.

Molecular Properties

Compound Namebis[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] nona-3,6-diynedioate
PubChem CID18730955
Molecular FormulaC63H96O4
Molecular Weight917.46 g/mol
Exact Mass916.73
IUPAC Namebis[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] nona-3,6-diynedioate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CC#CCC#CCC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)CCC4(C)C3CCC12C
InChIInChI=1S/C63H96O4/c1-42(2)18-16-20-44(5)52-28-30-54-50-26-24-46-40-48(32-36-60(46,7)56(50)34-38-62(52,54)9)66-58(64)22-14-12-11-13-15-23-59(65)67-49-33-37-61(8)47(41-49)25-27-51-55-31-29-53(45(6)21-17-19-43(3)4)63(55,10)39-35-57(51)61/h24-25,42-45,48-57H,11,16-23,26-41H2,1-10H3
InChIKeyPWOQFPZHXHUQCI-UHFFFAOYSA-N
XLogP16.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.46
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis[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] nona-3,6-diynedioate with MolForge

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Related Compounds

bis[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] hex-3-ynedioate
CID 22886226
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,8S,9S,10R,13R,14S,17R)-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-methylbutanoate
CID 99571212
[(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] 3-methylbutanoate
CID 25001158
[(3S,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] 2-iodoacetate
CID 99574355
[(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] 2-chloroacetate
CID 124903206
[(3S,8S,9R,10S,13S,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] 2-[2-[[(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]oxy]-2-oxoethoxy]acetate
CID 124911525
[(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] 2-[2-[[(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]oxy]-2-oxoethoxy]acetate
CID 124911526
[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] 2-bromoacetate
CID 3546501
[(3S)-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] 2-chloroacetate
CID 45050697
bis[(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] deca-4,6-diynedioate
CID 100997703
[(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

Frequently Asked Questions

What is the IUPAC name of bis[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] nona-3,6-diynedioate?
The IUPAC name of bis[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] nona-3,6-diynedioate (CID 18730955) is bis[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] nona-3,6-diynedioate.
What is the SMILES notation for bis[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] nona-3,6-diynedioate?
The canonical SMILES for bis[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] nona-3,6-diynedioate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CC#CCC#CCC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)CCC4(C)C3CCC12C.
What is the InChIKey of bis[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] nona-3,6-diynedioate?
The InChIKey is PWOQFPZHXHUQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H96O4/c1-42(2)18-16-20-44(5)52-28-30-54-50-26-24-46-40-48(32-36-60(46,7)56(50)34-38-62(52,54)9)66-58(64)22-14-12-11-13-15-23-59(65)67-49-33-37-61(8)47(41-49)25-27-51-55-31-29-53(45(6)21-17-19-43(3)4)63(55,10)39-35-57(51)61/h24-25,42-45,48-57H,11,16-23,26-41H2,1-10H3.
What are the key properties of bis[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] nona-3,6-diynedioate?
bis[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] nona-3,6-diynedioate has a molecular weight of 917.46 g/mol, XLogP of 16.07, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[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] nona-3,6-diynedioate is sourced from PubChem (CID 18730955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).