[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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

C63H65N5O14 — CID 6634134

IUPAC[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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(Cc1cccc4ccccc14)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32
InChIInChI=1S/C63H65N5O14/c1-4-34-79-63-58(66(39-45-15-11-14-43-12-5-6-16-50(43)45)59(71)31-22-41-18-23-46(24-19-41)67(73)74)38-55(65-80-40-42-20-25-47(26-21-42)68(75)76)52-35-44(13-7-9-32-69)51(17-8-10-33-70)60(61(52)63)53-36-49(28-30-56(53)82-63)81-62(72)64-54-29-27-48(77-2)37-57(54)78-3/h4-6,11-12,14-16,18-31,35-37,44,51,58,60-61,69-70H,1,7-10,13,17,32-34,38-40H2,2-3H3,(H,64,72)/t44-,51+,58-,60+,61+,63+/m0/s1
InChIKeyJUQBBCBYWBCLQK-ALGFPWOSSA-N
MW1116.23 g/mol
LogP11.86
Rot. Bonds25

About [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 6634134) has the molecular formula C63H65N5O14 and a molecular weight of 1116.23 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 CID6634134
Molecular FormulaC63H65N5O14
Molecular Weight1116.23 g/mol
Exact Mass1115.45
IUPAC Name[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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(Cc1cccc4ccccc14)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32
InChIInChI=1S/C63H65N5O14/c1-4-34-79-63-58(66(39-45-15-11-14-43-12-5-6-16-50(43)45)59(71)31-22-41-18-23-46(24-19-41)67(73)74)38-55(65-80-40-42-20-25-47(26-21-42)68(75)76)52-35-44(13-7-9-32-69)51(17-8-10-33-70)60(61(52)63)53-36-49(28-30-56(53)82-63)81-62(72)64-54-29-27-48(77-2)37-57(54)78-3/h4-6,11-12,14-16,18-31,35-37,44,51,58,60-61,69-70H,1,7-10,13,17,32-34,38-40H2,2-3H3,(H,64,72)/t44-,51+,58-,60+,61+,63+/m0/s1
InChIKeyJUQBBCBYWBCLQK-ALGFPWOSSA-N
XLogP11.86
TPSA243.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.23
LogP ≤ 511.86
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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

[15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 3923942
[(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
2-chloroethyl 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-(naphthalen-1-ylmethyl)carbamate
CID 3950016
N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6626855
[12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 3352828
N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6634129
[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
N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 3957651
ethyl N-[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]-N-(naphthalen-1-ylmethyl)carbamate
CID 3934939
(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
methyl N-[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]-N-(naphthalen-1-ylmethyl)carbamate
CID 4649940
2-phenylmethoxyethyl N-[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]-N-(naphthalen-1-ylmethyl)carbamate
CID 3912398

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 6634134) is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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(Cc1cccc4ccccc14)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32.
What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 JUQBBCBYWBCLQK-ALGFPWOSSA-N. The full InChI is InChI=1S/C63H65N5O14/c1-4-34-79-63-58(66(39-45-15-11-14-43-12-5-6-16-50(43)45)59(71)31-22-41-18-23-46(24-19-41)67(73)74)38-55(65-80-40-42-20-25-47(26-21-42)68(75)76)52-35-44(13-7-9-32-69)51(17-8-10-33-70)60(61(52)63)53-36-49(28-30-56(53)82-63)81-62(72)64-54-29-27-48(77-2)37-57(54)78-3/h4-6,11-12,14-16,18-31,35-37,44,51,58,60-61,69-70H,1,7-10,13,17,32-34,38-40H2,2-3H3,(H,64,72)/t44-,51+,58-,60+,61+,63+/m0/s1.
What are the key properties of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 1116.23 g/mol, XLogP of 11.86, 25 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)-15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 6634134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).