[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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate

C61H101N3O8 — CID 170172147

IUPAC[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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate
SMILESCOc1ccc(COC(=O)NC(C)(C)CCCCCCCN(CCC(C)(C)NC(=O)OC(C)(C)C)C(=O)CCCC(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C4CCC3[C@H](C)CCCC(C)C)C2)cc1
InChIInChI=1S/C61H101N3O8/c1-43(2)21-19-22-44(3)50-31-32-51-49-30-27-46-41-48(33-36-60(46,11)52(49)34-37-61(50,51)12)71-54(66)24-20-23-53(65)64(40-38-59(9,10)63-56(68)72-57(4,5)6)39-18-16-14-15-17-35-58(7,8)62-55(67)70-42-45-25-28-47(69-13)29-26-45/h25-29,43-44,48-52H,14-24,30-42H2,1-13H3,(H,62,67)(H,63,68)/t44-,48?,49?,50?,51?,52?,60?,61?/m1/s1
InChIKeyQIONQDOFTXNGDY-JUTVRXIBSA-N
MW1004.49 g/mol
LogP14.69
Rot. Bonds26

About [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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate

[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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate (PubChem CID 170172147) has the molecular formula C61H101N3O8 and a molecular weight of 1004.49 g/mol. Its IUPAC name is [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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name[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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate
PubChem CID170172147
Molecular FormulaC61H101N3O8
Molecular Weight1004.49 g/mol
Exact Mass1003.76
IUPAC Name[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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate
SMILESCOc1ccc(COC(=O)NC(C)(C)CCCCCCCN(CCC(C)(C)NC(=O)OC(C)(C)C)C(=O)CCCC(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C4CCC3[C@H](C)CCCC(C)C)C2)cc1
InChIInChI=1S/C61H101N3O8/c1-43(2)21-19-22-44(3)50-31-32-51-49-30-27-46-41-48(33-36-60(46,11)52(49)34-37-61(50,51)12)71-54(66)24-20-23-53(65)64(40-38-59(9,10)63-56(68)72-57(4,5)6)39-18-16-14-15-17-35-58(7,8)62-55(67)70-42-45-25-28-47(69-13)29-26-45/h25-29,43-44,48-52H,14-24,30-42H2,1-13H3,(H,62,67)(H,63,68)/t44-,48?,49?,50?,51?,52?,60?,61?/m1/s1
InChIKeyQIONQDOFTXNGDY-JUTVRXIBSA-N
XLogP14.69
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.49
LogP ≤ 514.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

[(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride
CID 169146097
[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,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] 5-[2-[3-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]cyclobutyl]ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-5-oxopentanoate
CID 170112896
[(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate
CID 169146333
1-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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate
CID 102276061
1-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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate
CID 102276062
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
8-O-benzyl 1-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 146877385
[(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] 8-[4-[4-[6-[[(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]oxy]-6-oxohexoxy]phenyl]phenoxy]octanoate
CID 102327720
[(3R,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] 4-methoxybenzoate
CID 99568100

Frequently Asked Questions

What is the IUPAC name of [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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate?
The IUPAC name of [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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate (CID 170172147) is [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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate.
What is the SMILES notation for [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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate?
The canonical SMILES for [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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate is COc1ccc(COC(=O)NC(C)(C)CCCCCCCN(CCC(C)(C)NC(=O)OC(C)(C)C)C(=O)CCCC(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C4CCC3[C@H](C)CCCC(C)C)C2)cc1.
What is the InChIKey of [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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate?
The InChIKey is QIONQDOFTXNGDY-JUTVRXIBSA-N. The full InChI is InChI=1S/C61H101N3O8/c1-43(2)21-19-22-44(3)50-31-32-51-49-30-27-46-41-48(33-36-60(46,11)52(49)34-37-61(50,51)12)71-54(66)24-20-23-53(65)64(40-38-59(9,10)63-56(68)72-57(4,5)6)39-18-16-14-15-17-35-58(7,8)62-55(67)70-42-45-25-28-47(69-13)29-26-45/h25-29,43-44,48-52H,14-24,30-42H2,1-13H3,(H,62,67)(H,63,68)/t44-,48?,49?,50?,51?,52?,60?,61?/m1/s1.
What are the key properties of [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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate?
[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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate has a molecular weight of 1004.49 g/mol, XLogP of 14.69, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate is sourced from PubChem (CID 170172147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).