(1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione

C57H82Cl2IN3O15S — CID 87683839

IUPAC(1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione
SMILESCOc1ccc(N(CCS[C@@H]2C(=O)O[C@@]3(C)[C@H]2[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@@H]2O[C@@H]4O[C@H](C[C@@H]5O[C@H](C[C@@](C)(OC)[C@H]5O)O[C@@H]([C@@H]2C)[C@@H](C)C(=O)O[C@@H]3I)C[C@H](N(C)C)[C@H]4O)Cc2c(Cl)cncc2Cl)cc1OC1CCCC1
InChIInChI=1S/C57H82Cl2IN3O15S/c1-29-24-56(6,71-12)50-31(3)47(75-43-25-55(5,70-11)49(66)42(74-43)23-35-22-39(62(8)9)46(65)53(73-35)76-50)32(4)51(67)77-54(60)57(7)44(30(2)45(29)64)48(52(68)78-57)79-20-19-63(28-36-37(58)26-61-27-38(36)59)33-17-18-40(69-10)41(21-33)72-34-15-13-14-16-34/h17-18,21,26-27,29-32,34-35,39,42-44,46-50,53-54,65-66H,13-16,19-20,22-25,28H2,1-12H3/t29-,30-,31+,32-,35+,39+,42+,43+,44+,46-,47+,48+,49+,50-,53+,54+,55-,56-,57+/m1/s1
InChIKeyJIPGMGORGKYXBE-ZIWNDQTKSA-N
MW1279.17 g/mol
LogP8.45
Rot. Bonds13

About (1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione

(1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione (PubChem CID 87683839) has the molecular formula C57H82Cl2IN3O15S and a molecular weight of 1279.17 g/mol. Its IUPAC name is (1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione.

Molecular Properties

Compound Name(1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione
PubChem CID87683839
Molecular FormulaC57H82Cl2IN3O15S
Molecular Weight1279.17 g/mol
Exact Mass1277.39
IUPAC Name(1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione
SMILESCOc1ccc(N(CCS[C@@H]2C(=O)O[C@@]3(C)[C@H]2[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@@H]2O[C@@H]4O[C@H](C[C@@H]5O[C@H](C[C@@](C)(OC)[C@H]5O)O[C@@H]([C@@H]2C)[C@@H](C)C(=O)O[C@@H]3I)C[C@H](N(C)C)[C@H]4O)Cc2c(Cl)cncc2Cl)cc1OC1CCCC1
InChIInChI=1S/C57H82Cl2IN3O15S/c1-29-24-56(6,71-12)50-31(3)47(75-43-25-55(5,70-11)49(66)42(74-43)23-35-22-39(62(8)9)46(65)53(73-35)76-50)32(4)51(67)77-54(60)57(7)44(30(2)45(29)64)48(52(68)78-57)79-20-19-63(28-36-37(58)26-61-27-38(36)59)33-17-18-40(69-10)41(21-33)72-34-15-13-14-16-34/h17-18,21,26-27,29-32,34-35,39,42-44,46-50,53-54,65-66H,13-16,19-20,22-25,28H2,1-12H3/t29-,30-,31+,32-,35+,39+,42+,43+,44+,46-,47+,48+,49+,50-,53+,54+,55-,56-,57+/m1/s1
InChIKeyJIPGMGORGKYXBE-ZIWNDQTKSA-N
XLogP8.45
TPSA203.34 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.17
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione?
The IUPAC name of (1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione (CID 87683839) is (1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione.
What is the SMILES notation for (1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione?
The canonical SMILES for (1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione is COc1ccc(N(CCS[C@@H]2C(=O)O[C@@]3(C)[C@H]2[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@@H]2O[C@@H]4O[C@H](C[C@@H]5O[C@H](C[C@@](C)(OC)[C@H]5O)O[C@@H]([C@@H]2C)[C@@H](C)C(=O)O[C@@H]3I)C[C@H](N(C)C)[C@H]4O)Cc2c(Cl)cncc2Cl)cc1OC1CCCC1.
What is the InChIKey of (1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione?
The InChIKey is JIPGMGORGKYXBE-ZIWNDQTKSA-N. The full InChI is InChI=1S/C57H82Cl2IN3O15S/c1-29-24-56(6,71-12)50-31(3)47(75-43-25-55(5,70-11)49(66)42(74-43)23-35-22-39(62(8)9)46(65)53(73-35)76-50)32(4)51(67)77-54(60)57(7)44(30(2)45(29)64)48(52(68)78-57)79-20-19-63(28-36-37(58)26-61-27-38(36)59)33-17-18-40(69-10)41(21-33)72-34-15-13-14-16-34/h17-18,21,26-27,29-32,34-35,39,42-44,46-50,53-54,65-66H,13-16,19-20,22-25,28H2,1-12H3/t29-,30-,31+,32-,35+,39+,42+,43+,44+,46-,47+,48+,49+,50-,53+,54+,55-,56-,57+/m1/s1.
What are the key properties of (1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione?
(1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione has a molecular weight of 1279.17 g/mol, XLogP of 8.45, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,9S,10R,11R,13R,15R,16R,18S,19R,20S,22S,24S,25S,26R,28R,30S)-9-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-20-(dimethylamino)-19,25-dihydroxy-5-iodo-15,26-dimethoxy-2,6,11,13,15,26,30-heptamethyl-4,7,17,29,31,32-hexaoxapentacyclo[14.13.1.118,22.124,28.06,10]dotriacontane-3,8,12-trione is sourced from PubChem (CID 87683839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).