[(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride

C46H85Cl2N3O3 — CID 169146097

IUPAC[(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)N(CCCCCCCC(C)(C)N)CCC(C)(C)N)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl
InChIInChI=1S/C46H83N3O3.2ClH/c1-33(2)16-15-17-34(3)38-20-21-39-37-19-18-35-32-36(24-27-45(35,8)40(37)25-28-46(38,39)9)52-42(51)23-22-41(50)49(31-29-44(6,7)48)30-14-12-10-11-13-26-43(4,5)47;;/h18,33-34,36-40H,10-17,19-32,47-48H2,1-9H3;2*1H/t34-,36+,37+,38-,39+,40+,45+,46-;;/m1../s1
InChIKeyUBCNPGDXGJRNEV-SCLZOPNRSA-N
MW799.11 g/mol
LogP11.60
Rot. Bonds20

About [(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride

[(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride (PubChem CID 169146097) has the molecular formula C46H85Cl2N3O3 and a molecular weight of 799.11 g/mol. Its IUPAC name is [(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride.

Molecular Properties

Compound Name[(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride
PubChem CID169146097
Molecular FormulaC46H85Cl2N3O3
Molecular Weight799.11 g/mol
Exact Mass797.60
IUPAC Name[(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)N(CCCCCCCC(C)(C)N)CCC(C)(C)N)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl
InChIInChI=1S/C46H83N3O3.2ClH/c1-33(2)16-15-17-34(3)38-20-21-39-37-19-18-35-32-36(24-27-45(35,8)40(37)25-28-46(38,39)9)52-42(51)23-22-41(50)49(31-29-44(6,7)48)30-14-12-10-11-13-26-43(4,5)47;;/h18,33-34,36-40H,10-17,19-32,47-48H2,1-9H3;2*1H/t34-,36+,37+,38-,39+,40+,45+,46-;;/m1../s1
InChIKeyUBCNPGDXGJRNEV-SCLZOPNRSA-N
XLogP11.60
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.11
LogP ≤ 511.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride with MolForge

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Related Compounds

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-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-[(3-amino-3-methylbutyl)-(10-amino-10-methylundecyl)amino]-4-oxobutanoate
CID 176836464
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,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
[(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
[(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-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]amino]-4-oxobutanoate
CID 169146441
4-O-[(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] 1-O-ethyl butanedioate
CID 71101831
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
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
[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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate
CID 174055981
[(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,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 [(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride?
The IUPAC name of [(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride (CID 169146097) is [(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride.
What is the SMILES notation for [(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride?
The canonical SMILES for [(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)N(CCCCCCCC(C)(C)N)CCC(C)(C)N)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.
What is the InChIKey of [(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride?
The InChIKey is UBCNPGDXGJRNEV-SCLZOPNRSA-N. The full InChI is InChI=1S/C46H83N3O3.2ClH/c1-33(2)16-15-17-34(3)38-20-21-39-37-19-18-35-32-36(24-27-45(35,8)40(37)25-28-46(38,39)9)52-42(51)23-22-41(50)49(31-29-44(6,7)48)30-14-12-10-11-13-26-43(4,5)47;;/h18,33-34,36-40H,10-17,19-32,47-48H2,1-9H3;2*1H/t34-,36+,37+,38-,39+,40+,45+,46-;;/m1../s1.
What are the key properties of [(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride?
[(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride has a molecular weight of 799.11 g/mol, XLogP of 11.60, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride is sourced from PubChem (CID 169146097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).