(1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid

C34H34Cl2N6O6 — CID 174302696

About (1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid

(1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid (PubChem CID 174302696) has the molecular formula C34H34Cl2N6O6 and a molecular weight of 693.59 g/mol. Its IUPAC name is (1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid.

Molecular Properties

• Compound Name: (1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid
• PubChem CID: 174302696
• Molecular Formula: C34H34Cl2N6O6
• Molecular Weight: 693.59 g/mol
• Exact Mass: 692.19
• IUPAC Name: (1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid
• SMILES: C[C@H]1CN2CC[C@@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1cc(Cl)ccc13)CCOCCCC2=O
• InChI: InChI=1S/C34H34Cl2N6O6/c1-18-16-40-10-8-24(18)42-25-7-5-19(35)13-23(25)37-34(42)47-21-15-26(33(44)45)41(17-21)32-31-30(22-6-4-20(36)14-27(22)48-31)38-28(39-32)9-12-46-11-2-3-29(40)43/h4-7,13-14,18,21,24,26H,2-3,8-12,15-17H2,1H3,(H,44,45)/t18-,21-,24-,26-/m0/s1
• InChIKey: NLXCKGVUCDJWGF-KEBMUCTBSA-N
• XLogP: 5.91
• TPSA: 136.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.59
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid?

The IUPAC name of (1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid (CID 174302696) is (1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid.

What is the SMILES notation for (1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid?

The canonical SMILES for (1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid is C[C@H]1CN2CC[C@@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1cc(Cl)ccc13)CCOCCCC2=O.

What is the InChIKey of (1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid?

The InChIKey is NLXCKGVUCDJWGF-KEBMUCTBSA-N. The full InChI is InChI=1S/C34H34Cl2N6O6/c1-18-16-40-10-8-24(18)42-25-7-5-19(35)13-23(25)37-34(42)47-21-15-26(33(44)45)41(17-21)32-31-30(22-6-4-20(36)14-27(22)48-31)38-28(39-32)9-12-46-11-2-3-29(40)43/h4-7,13-14,18,21,24,26H,2-3,8-12,15-17H2,1H3,(H,44,45)/t18-,21-,24-,26-/m0/s1.

What are the key properties of (1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid?

(1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid has a molecular weight of 693.59 g/mol, XLogP of 5.91, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,12S,14S,37S)-6,21-dichloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19(24),20,22,26-decaene-14-carboxylic acid is sourced from PubChem (CID 174302696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).