[(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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

C59H75N3O10 — CID 6632653

IUPAC[(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)[C@H]32
InChIInChI=1S/C59H75N3O10/c1-7-33-69-59-53(62(54(65)30-25-39-17-8-9-18-39)38-42-22-16-21-40-19-10-11-23-45(40)42)37-50(61-72-58(2,3)4)47-34-41(20-12-14-31-63)46(24-13-15-32-64)55(56(47)59)48-35-44(27-29-51(48)71-59)70-57(66)60-49-28-26-43(67-5)36-52(49)68-6/h7,10-11,16,19,21-23,26-29,34-36,39,41,46,53,55-56,63-64H,1,8-9,12-15,17-18,20,24-25,30-33,37-38H2,2-6H3,(H,60,66)/t41-,46+,53-,55+,56+,59+/m0/s1
InChIKeyXSRIXPNYEPBAER-YFVQCTRLSA-N
MW986.26 g/mol
LogP11.90
Rot. Bonds22

About [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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 6632653) has the molecular formula C59H75N3O10 and a molecular weight of 986.26 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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 CID6632653
Molecular FormulaC59H75N3O10
Molecular Weight986.26 g/mol
Exact Mass985.55
IUPAC Name[(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)[C@H]32
InChIInChI=1S/C59H75N3O10/c1-7-33-69-59-53(62(54(65)30-25-39-17-8-9-18-39)38-42-22-16-21-40-19-10-11-23-45(40)42)37-50(61-72-58(2,3)4)47-34-41(20-12-14-31-63)46(24-13-15-32-64)55(56(47)59)48-35-44(27-29-51(48)71-59)70-57(66)60-49-28-26-43(67-5)36-52(49)68-6/h7,10-11,16,19,21-23,26-29,34-36,39,41,46,53,55-56,63-64H,1,8-9,12-15,17-18,20,24-25,30-33,37-38H2,2-6H3,(H,60,66)/t41-,46+,53-,55+,56+,59+/m0/s1
InChIKeyXSRIXPNYEPBAER-YFVQCTRLSA-N
XLogP11.90
TPSA157.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.26
LogP ≤ 511.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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 4270962
[10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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 3584294
[10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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 3644846
[10-[dodecanoyl(naphthalen-1-ylmethyl)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 3312738
methyl N-[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]-N-(naphthalen-1-ylmethyl)carbamate
CID 5106052
[10-[3-cyclopentylpropanoyl-[(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 3961860
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
methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-(naphthalen-1-ylmethyl)carbamate
CID 4689230
ethyl 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]-N-(naphthalen-1-ylmethyl)carbamate
CID 6631830
N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide
CID 6632645
2-chloroethyl 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]-N-(naphthalen-1-ylmethyl)carbamate
CID 6634732
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

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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 6632653) is [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)[C@H]32.
What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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 XSRIXPNYEPBAER-YFVQCTRLSA-N. The full InChI is InChI=1S/C59H75N3O10/c1-7-33-69-59-53(62(54(65)30-25-39-17-8-9-18-39)38-42-22-16-21-40-19-10-11-23-45(40)42)37-50(61-72-58(2,3)4)47-34-41(20-12-14-31-63)46(24-13-15-32-64)55(56(47)59)48-35-44(27-29-51(48)71-59)70-57(66)60-49-28-26-43(67-5)36-52(49)68-6/h7,10-11,16,19,21-23,26-29,34-36,39,41,46,53,55-56,63-64H,1,8-9,12-15,17-18,20,24-25,30-33,37-38H2,2-6H3,(H,60,66)/t41-,46+,53-,55+,56+,59+/m0/s1.
What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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 986.26 g/mol, XLogP of 11.90, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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 6632653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).