(11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid

C36H42ClN5O4S2 — CID 166143496

IUPAC(11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid
SMILESC/C=N/N(CCO)/C1=C/c2c(Cl)ccc3c(c(C(=O)O)n(C)c23)CCCOc2cc(cc3c2NCCC3)CCc2sc(nc2C)CSC1
InChIInChI=1S/C36H42ClN5O4S2/c1-4-39-42(14-15-43)25-19-28-29(37)11-10-27-26(35(36(44)45)41(3)34(27)28)8-6-16-46-30-18-23(17-24-7-5-13-38-33(24)30)9-12-31-22(2)40-32(48-31)21-47-20-25/h4,10-11,17-19,38,43H,5-9,12-16,20-21H2,1-3H3,(H,44,45)/b25-19+,39-4+
InChIKeyLYQSCKPYFASGFR-JASITBHKSA-N
MW708.35 g/mol
LogP7.34
Rot. Bonds5

About (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid

(11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid (PubChem CID 166143496) has the molecular formula C36H42ClN5O4S2 and a molecular weight of 708.35 g/mol. Its IUPAC name is (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid.

Molecular Properties

Compound Name(11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid
PubChem CID166143496
Molecular FormulaC36H42ClN5O4S2
Molecular Weight708.35 g/mol
Exact Mass707.24
IUPAC Name(11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid
SMILESC/C=N/N(CCO)/C1=C/c2c(Cl)ccc3c(c(C(=O)O)n(C)c23)CCCOc2cc(cc3c2NCCC3)CCc2sc(nc2C)CSC1
InChIInChI=1S/C36H42ClN5O4S2/c1-4-39-42(14-15-43)25-19-28-29(37)11-10-27-26(35(36(44)45)41(3)34(27)28)8-6-16-46-30-18-23(17-24-7-5-13-38-33(24)30)9-12-31-22(2)40-32(48-31)21-47-20-25/h4,10-11,17-19,38,43H,5-9,12-16,20-21H2,1-3H3,(H,44,45)/b25-19+,39-4+
InChIKeyLYQSCKPYFASGFR-JASITBHKSA-N
XLogP7.34
TPSA112.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.35
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid?
The IUPAC name of (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid (CID 166143496) is (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid.
What is the SMILES notation for (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid?
The canonical SMILES for (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid is C/C=N/N(CCO)/C1=C/c2c(Cl)ccc3c(c(C(=O)O)n(C)c23)CCCOc2cc(cc3c2NCCC3)CCc2sc(nc2C)CSC1.
What is the InChIKey of (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid?
The InChIKey is LYQSCKPYFASGFR-JASITBHKSA-N. The full InChI is InChI=1S/C36H42ClN5O4S2/c1-4-39-42(14-15-43)25-19-28-29(37)11-10-27-26(35(36(44)45)41(3)34(27)28)8-6-16-46-30-18-23(17-24-7-5-13-38-33(24)30)9-12-31-22(2)40-32(48-31)21-47-20-25/h4,10-11,17-19,38,43H,5-9,12-16,20-21H2,1-3H3,(H,44,45)/b25-19+,39-4+.
What are the key properties of (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid?
(11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid has a molecular weight of 708.35 g/mol, XLogP of 7.34, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-5,19-dimethyl-25-oxa-9,35-dithia-6,19,28-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4,6,11,13,15,17,20,26(34),27(32)-decaene-20-carboxylic acid is sourced from PubChem (CID 166143496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).