[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate

C56H64N4O12 — CID 6632862

IUPAC[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
SMILESC=CCO[C@@]12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)c1ccc(C#N)cc1)[C@H]32
InChIInChI=1S/C56H64N4O12/c1-7-26-69-56-50(60(53(63)37-17-14-35(32-57)15-18-37)33-36-16-22-47-49(27-36)68-34-67-47)31-45(59-72-55(2,3)4)42-28-38(12-8-10-24-61)41(13-9-11-25-62)51(52(42)56)43-29-40(20-23-46(43)71-56)70-54(64)58-44-21-19-39(65-5)30-48(44)66-6/h7,14-23,27-30,38,41,50-52,61-62H,1,8-13,24-26,31,33-34H2,2-6H3,(H,58,64)/t38-,41+,50-,51+,52+,56+/m0/s1
InChIKeyHSESMUSKNZHGBQ-DPNWPUQNSA-N
MW985.14 g/mol
LogP9.69
Rot. Bonds20

About [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate

[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 6632862) has the molecular formula C56H64N4O12 and a molecular weight of 985.14 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
PubChem CID6632862
Molecular FormulaC56H64N4O12
Molecular Weight985.14 g/mol
Exact Mass984.45
IUPAC Name[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
SMILESC=CCO[C@@]12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)c1ccc(C#N)cc1)[C@H]32
InChIInChI=1S/C56H64N4O12/c1-7-26-69-56-50(60(53(63)37-17-14-35(32-57)15-18-37)33-36-16-22-47-49(27-36)68-34-67-47)31-45(59-72-55(2,3)4)42-28-38(12-8-10-24-61)41(13-9-11-25-62)51(52(42)56)43-29-40(20-23-46(43)71-56)70-54(64)58-44-21-19-39(65-5)30-48(44)66-6/h7,14-23,27-30,38,41,50-52,61-62H,1,8-13,24-26,31,33-34H2,2-6H3,(H,58,64)/t38-,41+,50-,51+,52+,56+/m0/s1
InChIKeyHSESMUSKNZHGBQ-DPNWPUQNSA-N
XLogP9.69
TPSA199.86 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.14
LogP ≤ 59.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate with MolForge

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Related Compounds

[10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
CID 4022567
[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
CID 6633222
dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
CID 6632772
[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
CID 6631425
N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide
CID 3411311
[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
CID 6632099
N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyanobenzamide
CID 5216619
methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
CID 6633432
[10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate
CID 5099149
[(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
CID 6632997
[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
CID 6635374
[10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate
CID 3940445

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?
The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate (CID 6632862) is [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate.
What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?
The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate is C=CCO[C@@]12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)c1ccc(C#N)cc1)[C@H]32.
What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?
The InChIKey is HSESMUSKNZHGBQ-DPNWPUQNSA-N. The full InChI is InChI=1S/C56H64N4O12/c1-7-26-69-56-50(60(53(63)37-17-14-35(32-57)15-18-37)33-36-16-22-47-49(27-36)68-34-67-47)31-45(59-72-55(2,3)4)42-28-38(12-8-10-24-61)41(13-9-11-25-62)51(52(42)56)43-29-40(20-23-46(43)71-56)70-54(64)58-44-21-19-39(65-5)30-48(44)66-6/h7,14-23,27-30,38,41,50-52,61-62H,1,8-13,24-26,31,33-34H2,2-6H3,(H,58,64)/t38-,41+,50-,51+,52+,56+/m0/s1.
What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?
[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 985.14 g/mol, XLogP of 9.69, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 6632862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).