11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol

C34H35ClF2N6O4 — CID 178017945

About 11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol

11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol (PubChem CID 178017945) has the molecular formula C34H35ClF2N6O4 and a molecular weight of 665.14 g/mol. Its IUPAC name is 11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol.

Molecular Properties

• Compound Name: 11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol
• PubChem CID: 178017945
• Molecular Formula: C34H35ClF2N6O4
• Molecular Weight: 665.14 g/mol
• Exact Mass: 664.24
• IUPAC Name: 11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol
• SMILES: Oc1cc(Cl)c2c(c1)-c1ncc3c(nc(OCC45CCCN4C[C@H](F)C5)nc3c1F)N1CCCC3(C1)CC(O)(C3)c1ncc(o1)CC2
• InChI: InChI=1S/C34H35ClF2N6O4/c35-25-10-20(44)9-23-22(25)4-3-21-12-39-30(47-21)34(45)15-32(16-34)5-1-7-42(17-32)29-24-13-38-27(23)26(37)28(24)40-31(41-29)46-18-33-6-2-8-43(33)14-19(36)11-33/h9-10,12-13,19,44-45H,1-8,11,14-18H2/t19-,32?,33?,34?/m1/s1
• InChIKey: WCMVIPCMNYNDRH-MZIVPPSVSA-N
• XLogP: 5.50
• TPSA: 120.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.14
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol?

The IUPAC name of 11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol (CID 178017945) is 11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol.

What is the SMILES notation for 11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol?

The canonical SMILES for 11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol is Oc1cc(Cl)c2c(c1)-c1ncc3c(nc(OCC45CCCN4C[C@H](F)C5)nc3c1F)N1CCCC3(C1)CC(O)(C3)c1ncc(o1)CC2.

What is the InChIKey of 11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol?

The InChIKey is WCMVIPCMNYNDRH-MZIVPPSVSA-N. The full InChI is InChI=1S/C34H35ClF2N6O4/c35-25-10-20(44)9-23-22(25)4-3-21-12-39-30(47-21)34(45)15-32(16-34)5-1-7-42(17-32)29-24-13-38-27(23)26(37)28(24)40-31(41-29)46-18-33-6-2-8-43(33)14-19(36)11-33/h9-10,12-13,19,44-45H,1-8,11,14-18H2/t19-,32?,33?,34?/m1/s1.

What are the key properties of 11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol?

11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol has a molecular weight of 665.14 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol is sourced from PubChem (CID 178017945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).