[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(2,4-dimethoxyphenyl)carbamate

C55H62N4O14 — CID 6634254

IUPAC[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(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(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)[C@H]32
InChIInChI=1S/C55H62N4O14/c1-4-25-70-55-50(58(53(62)36-14-15-36)31-35-13-21-47-49(26-35)69-33-68-47)30-45(57-71-32-34-11-16-38(17-12-34)59(64)65)42-27-37(9-5-7-23-60)41(10-6-8-24-61)51(52(42)55)43-28-40(19-22-46(43)73-55)72-54(63)56-44-20-18-39(66-2)29-48(44)67-3/h4,11-13,16-22,26-29,36-37,41,50-52,60-61H,1,5-10,14-15,23-25,30-33H2,2-3H3,(H,56,63)/t37-,41+,50-,51+,52+,55+/m0/s1
InChIKeyCUQQDMLXDLVYGY-XWJUAADGSA-N
MW1003.11 g/mol
LogP9.22
Rot. Bonds23

About [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(2,4-dimethoxyphenyl)carbamate

[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(2,4-dimethoxyphenyl)carbamate (PubChem CID 6634254) has the molecular formula C55H62N4O14 and a molecular weight of 1003.11 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(2,4-dimethoxyphenyl)carbamate
PubChem CID6634254
Molecular FormulaC55H62N4O14
Molecular Weight1003.11 g/mol
Exact Mass1002.43
IUPAC Name[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(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(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)[C@H]32
InChIInChI=1S/C55H62N4O14/c1-4-25-70-55-50(58(53(62)36-14-15-36)31-35-13-21-47-49(26-35)69-33-68-47)30-45(57-71-32-34-11-16-38(17-12-34)59(64)65)42-27-37(9-5-7-23-60)41(10-6-8-24-61)51(52(42)55)43-28-40(19-22-46(43)73-55)72-54(63)56-44-20-18-39(66-2)29-48(44)67-3/h4,11-13,16-22,26-29,36-37,41,50-52,60-61H,1,5-10,14-15,23-25,30-33H2,2-3H3,(H,56,63)/t37-,41+,50-,51+,52+,55+/m0/s1
InChIKeyCUQQDMLXDLVYGY-XWJUAADGSA-N
XLogP9.22
TPSA219.21 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.11
LogP ≤ 59.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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': 'nitro_group', '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(cyclopropanecarbonyl)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-(2,4-dimethoxyphenyl)carbamate with MolForge

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Related Compounds

[(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
(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]carbamate
CID 6632084
[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)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-(2,4-dimethoxyphenyl)carbamate
CID 6630615
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-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 3877364
(4-nitrophenyl) N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-propylcarbamate
CID 3638916
(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]carbamate
CID 6634957
ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-propylcarbamate
CID 6630121
(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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-10-yl]carbamate
CID 4206336
N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formylphenoxy)-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-10-yl]cyclopropanecarboxamide
CID 5252905
[(1S,9S,10S,15R,16R,17S)-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate
CID 6634492
ethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 3930388

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(2,4-dimethoxyphenyl)carbamate?
The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(2,4-dimethoxyphenyl)carbamate (CID 6634254) is [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(2,4-dimethoxyphenyl)carbamate.
What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(2,4-dimethoxyphenyl)carbamate?
The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(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(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)[C@H]32.
What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(2,4-dimethoxyphenyl)carbamate?
The InChIKey is CUQQDMLXDLVYGY-XWJUAADGSA-N. The full InChI is InChI=1S/C55H62N4O14/c1-4-25-70-55-50(58(53(62)36-14-15-36)31-35-13-21-47-49(26-35)69-33-68-47)30-45(57-71-32-34-11-16-38(17-12-34)59(64)65)42-27-37(9-5-7-23-60)41(10-6-8-24-61)51(52(42)55)43-28-40(19-22-46(43)73-55)72-54(63)56-44-20-18-39(66-2)29-48(44)67-3/h4,11-13,16-22,26-29,36-37,41,50-52,60-61H,1,5-10,14-15,23-25,30-33H2,2-3H3,(H,56,63)/t37-,41+,50-,51+,52+,55+/m0/s1.
What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(2,4-dimethoxyphenyl)carbamate?
[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 1003.11 g/mol, XLogP of 9.22, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 6634254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).