methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate

About methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate

methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate (PubChem CID 156512798) has the molecular formula C39H48ClN7O3 and a molecular weight of 698.31 g/mol. Its IUPAC name is methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate.

Molecular Properties

Compound Name	methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate
PubChem CID	156512798
Molecular Formula	C39H48ClN7O3
Molecular Weight	698.31 g/mol
Exact Mass	697.35
IUPAC Name	methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate
SMILES	COC(=O)c1c2c3ccc(Cl)c(c3n1C)/C=C1\CCCCN1/N=C\CN(C)Cc1cc(n(C)n1)CCc1cc3c(c(c1)OCCC2)NCCC3
InChI	InChI=1S/C39H48ClN7O3/c1-44-19-17-42-47-18-6-5-10-30(47)24-33-34(40)15-14-32-31(38(39(48)49-4)45(2)37(32)33)11-8-20-50-35-22-26(21-27-9-7-16-41-36(27)35)12-13-29-23-28(25-44)43-46(29)3/h14-15,17,21-24,41H,5-13,16,18-20,25H2,1-4H3/b30-24+,42-17-
InChIKey	YXMOQSJZCUYDDW-HHPQTEOTSA-N
XLogP	6.76
TPSA	89.15 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	1
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.31
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate?

The IUPAC name of methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate (CID 156512798) is methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate.

What is the SMILES notation for methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate?

The canonical SMILES for methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate is COC(=O)c1c2c3ccc(Cl)c(c3n1C)/C=C1\CCCCN1/N=C\CN(C)Cc1cc(n(C)n1)CCc1cc3c(c(c1)OCCC2)NCCC3.

What is the InChIKey of methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate?

The InChIKey is YXMOQSJZCUYDDW-HHPQTEOTSA-N. The full InChI is InChI=1S/C39H48ClN7O3/c1-44-19-17-42-47-18-6-5-10-30(47)24-33-34(40)15-14-32-31(38(39(48)49-4)45(2)37(32)33)11-8-20-50-35-22-26(21-27-9-7-16-41-36(27)35)12-13-29-23-28(25-44)43-46(29)3/h14-15,17,21-24,41H,5-13,16,18-20,25H2,1-4H3/b30-24+,42-17-.

What are the key properties of methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate?

methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate has a molecular weight of 698.31 g/mol, XLogP of 6.76, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11E,18E)-21-chloro-5,9,26-trimethyl-32-oxa-5,6,9,12,13,26,35-heptazaheptacyclo[31.7.1.14,7.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylate is sourced from PubChem (CID 156512798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).