bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate

C56H84N6O4 — CID 134830658

IUPACbis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate
SMILESC[C@H](CCCN=[N+]=[N-])C1CCC2C3CCC4CC(OC(=O)c5cccc(C(=O)OC6CCC7(C)C(CCC8C7CCC7(C)C8CCC7[C@H](C)CCCN=[N+]=[N-])C6)c5)CCC4(C)C3CCC21C
InChIInChI=1S/C56H84N6O4/c1-35(10-8-30-59-61-57)45-18-20-47-43-16-14-39-33-41(22-26-53(39,3)49(43)24-28-55(45,47)5)65-51(63)37-12-7-13-38(32-37)52(64)66-42-23-27-54(4)40(34-42)15-17-44-48-21-19-46(36(2)11-9-31-60-62-58)56(48,6)29-25-50(44)54/h7,12-13,32,35-36,39-50H,8-11,14-31,33-34H2,1-6H3/t35-,36-,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,53?,54?,55?,56?/m1/s1
InChIKeyVKOCJZRQIIXHAY-VYAXMXMYSA-N
MW905.33 g/mol
LogP15.51
Rot. Bonds14

About bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate

bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate (PubChem CID 134830658) has the molecular formula C56H84N6O4 and a molecular weight of 905.33 g/mol. Its IUPAC name is bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate
PubChem CID134830658
Molecular FormulaC56H84N6O4
Molecular Weight905.33 g/mol
Exact Mass904.66
IUPAC Namebis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate
SMILESC[C@H](CCCN=[N+]=[N-])C1CCC2C3CCC4CC(OC(=O)c5cccc(C(=O)OC6CCC7(C)C(CCC8C7CCC7(C)C8CCC7[C@H](C)CCCN=[N+]=[N-])C6)c5)CCC4(C)C3CCC21C
InChIInChI=1S/C56H84N6O4/c1-35(10-8-30-59-61-57)45-18-20-47-43-16-14-39-33-41(22-26-53(39,3)49(43)24-28-55(45,47)5)65-51(63)37-12-7-13-38(32-37)52(64)66-42-23-27-54(4)40(34-42)15-17-44-48-21-19-46(36(2)11-9-31-60-62-58)56(48,6)29-25-50(44)54/h7,12-13,32,35-36,39-50H,8-11,14-31,33-34H2,1-6H3/t35-,36-,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,53?,54?,55?,56?/m1/s1
InChIKeyVKOCJZRQIIXHAY-VYAXMXMYSA-N
XLogP15.51
TPSA150.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.33
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate with MolForge

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Related Compounds

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-aminobenzoate
CID 168664953
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-benzoylbenzoate
CID 10746095
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trifluorobenzoate
CID 100984308
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate
CID 101176915
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
CID 14926856
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 77498179
[6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate
CID 144748571
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 135056239
[(3S,5S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
CID 174031130
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(4,4-difluoropent-1-ynyl)benzoate
CID 170854897
[(3S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 122380168
[(10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] phenyl carbonate
CID 18652145

Frequently Asked Questions

What is the IUPAC name of bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate (CID 134830658) is bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate is C[C@H](CCCN=[N+]=[N-])C1CCC2C3CCC4CC(OC(=O)c5cccc(C(=O)OC6CCC7(C)C(CCC8C7CCC7(C)C8CCC7[C@H](C)CCCN=[N+]=[N-])C6)c5)CCC4(C)C3CCC21C.
What is the InChIKey of bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate?
The InChIKey is VKOCJZRQIIXHAY-VYAXMXMYSA-N. The full InChI is InChI=1S/C56H84N6O4/c1-35(10-8-30-59-61-57)45-18-20-47-43-16-14-39-33-41(22-26-53(39,3)49(43)24-28-55(45,47)5)65-51(63)37-12-7-13-38(32-37)52(64)66-42-23-27-54(4)40(34-42)15-17-44-48-21-19-46(36(2)11-9-31-60-62-58)56(48,6)29-25-50(44)54/h7,12-13,32,35-36,39-50H,8-11,14-31,33-34H2,1-6H3/t35-,36-,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,53?,54?,55?,56?/m1/s1.
What are the key properties of bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate?
bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate has a molecular weight of 905.33 g/mol, XLogP of 15.51, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 134830658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).