(11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid

C36H37ClFN5O4S2 — CID 166143662

IUPAC(11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid
SMILESC/C=N/N(CCO)/C1=C\c2c(Cl)ccc3c(c(C(=O)O)n(C)c23)CCCOc2cc(cc3cc(F)ccc23)SCc2cc(nn2C)CSC1
InChIInChI=1S/C36H37ClFN5O4S2/c1-4-39-43(11-12-44)26-17-31-32(37)10-9-30-29(35(36(45)46)41(2)34(30)31)6-5-13-47-33-18-27(15-22-14-23(38)7-8-28(22)33)49-21-25-16-24(19-48-20-26)40-42(25)3/h4,7-10,14-18,44H,5-6,11-13,19-21H2,1-3H3,(H,45,46)/b26-17-,39-4+
InChIKeyOJEIRDGOSUNCQE-ZWQHAOSTSA-N
MW722.31 g/mol
LogP7.75
Rot. Bonds5

About (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid

(11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid (PubChem CID 166143662) has the molecular formula C36H37ClFN5O4S2 and a molecular weight of 722.31 g/mol. Its IUPAC name is (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid.

Molecular Properties

Compound Name(11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid
PubChem CID166143662
Molecular FormulaC36H37ClFN5O4S2
Molecular Weight722.31 g/mol
Exact Mass721.20
IUPAC Name(11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid
SMILESC/C=N/N(CCO)/C1=C\c2c(Cl)ccc3c(c(C(=O)O)n(C)c23)CCCOc2cc(cc3cc(F)ccc23)SCc2cc(nn2C)CSC1
InChIInChI=1S/C36H37ClFN5O4S2/c1-4-39-43(11-12-44)26-17-31-32(37)10-9-30-29(35(36(45)46)41(2)34(30)31)6-5-13-47-33-18-27(15-22-14-23(38)7-8-28(22)33)49-21-25-16-24(19-48-20-26)40-42(25)3/h4,7-10,14-18,44H,5-6,11-13,19-21H2,1-3H3,(H,45,46)/b26-17-,39-4+
InChIKeyOJEIRDGOSUNCQE-ZWQHAOSTSA-N
XLogP7.75
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.31
LogP ≤ 57.75
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid?
The IUPAC name of (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid (CID 166143662) is (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid.
What is the SMILES notation for (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid?
The canonical SMILES for (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid is C/C=N/N(CCO)/C1=C\c2c(Cl)ccc3c(c(C(=O)O)n(C)c23)CCCOc2cc(cc3cc(F)ccc23)SCc2cc(nn2C)CSC1.
What is the InChIKey of (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid?
The InChIKey is OJEIRDGOSUNCQE-ZWQHAOSTSA-N. The full InChI is InChI=1S/C36H37ClFN5O4S2/c1-4-39-43(11-12-44)26-17-31-32(37)10-9-30-29(35(36(45)46)41(2)34(30)31)6-5-13-47-33-18-27(15-22-14-23(38)7-8-28(22)33)49-21-25-16-24(19-48-20-26)40-42(25)3/h4,7-10,14-18,44H,5-6,11-13,19-21H2,1-3H3,(H,45,46)/b26-17-,39-4+.
What are the key properties of (11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid?
(11E)-14-chloro-11-[[(E)-ethylideneamino]-(2-hydroxyethyl)amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid has a molecular weight of 722.31 g/mol, XLogP of 7.75, 5 rotatable bonds, 2 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]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid is sourced from PubChem (CID 166143662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).