[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate

C42H75N3O3S — CID 170111322

IUPAC[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate
SMILESCC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)CCC(=O)N(CCCCCCCC(N)S)CCC(C)N)CCC4(C)C3CCC12C
InChIInChI=1S/C42H75N3O3S/c1-30(2)13-10-11-14-32-17-19-36-35-18-16-33-29-34(22-25-42(33,5)37(35)23-26-41(32,36)4)48-40(47)21-20-39(46)45(28-24-31(3)43)27-12-8-6-7-9-15-38(44)49/h16,30-32,34-38,49H,6-15,17-29,43-44H2,1-5H3
InChIKeyQVRYTURSVYSELQ-UHFFFAOYSA-N
MW702.15 g/mol
LogP9.59
Rot. Bonds20

About [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate

[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate (PubChem CID 170111322) has the molecular formula C42H75N3O3S and a molecular weight of 702.15 g/mol. Its IUPAC name is [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate
PubChem CID170111322
Molecular FormulaC42H75N3O3S
Molecular Weight702.15 g/mol
Exact Mass701.55
IUPAC Name[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate
SMILESCC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)CCC(=O)N(CCCCCCCC(N)S)CCC(C)N)CCC4(C)C3CCC12C
InChIInChI=1S/C42H75N3O3S/c1-30(2)13-10-11-14-32-17-19-36-35-18-16-33-29-34(22-25-42(33,5)37(35)23-26-41(32,36)4)48-40(47)21-20-39(46)45(28-24-31(3)43)27-12-8-6-7-9-15-38(44)49/h16,30-32,34-38,49H,6-15,17-29,43-44H2,1-5H3
InChIKeyQVRYTURSVYSELQ-UHFFFAOYSA-N
XLogP9.59
TPSA98.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.15
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate with MolForge

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Related Compounds

4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637
[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate
CID 170112902
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 144759363
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)acetate;ethane
CID 144695111
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-iodobutanoate
CID 138552038
[(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] 4-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-4-oxobutanoate
CID 169146396
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(6-aminohexyl)carbamate;ethane
CID 169146317
[(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate
CID 169146286
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(2-oxoethyldisulfanyl)acetate
CID 170107177
4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate
CID 166979914
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-aminopentyl)-N-[4-(3-aminopentylamino)butyl]carbamate
CID 169146221
[(3S,8S,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] 5-[8-aminooctyl(3-aminopropyl)amino]-5-oxopentanoate
CID 170102185

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate?
The IUPAC name of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate (CID 170111322) is [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate.
What is the SMILES notation for [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate?
The canonical SMILES for [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate is CC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)CCC(=O)N(CCCCCCCC(N)S)CCC(C)N)CCC4(C)C3CCC12C.
What is the InChIKey of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate?
The InChIKey is QVRYTURSVYSELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H75N3O3S/c1-30(2)13-10-11-14-32-17-19-36-35-18-16-33-29-34(22-25-42(33,5)37(35)23-26-41(32,36)4)48-40(47)21-20-39(46)45(28-24-31(3)43)27-12-8-6-7-9-15-38(44)49/h16,30-32,34-38,49H,6-15,17-29,43-44H2,1-5H3.
What are the key properties of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate?
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate has a molecular weight of 702.15 g/mol, XLogP of 9.59, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate is sourced from PubChem (CID 170111322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).