(11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one

C33H34ClF3N8O3 — CID 177330401

About (11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one

(11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one (PubChem CID 177330401) has the molecular formula C33H34ClF3N8O3 and a molecular weight of 683.14 g/mol. Its IUPAC name is (11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one.

Molecular Properties

• Compound Name: (11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one
• PubChem CID: 177330401
• Molecular Formula: C33H34ClF3N8O3
• Molecular Weight: 683.14 g/mol
• Exact Mass: 682.24
• IUPAC Name: (11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one
• SMILES: O=C1N[C@@H]2C[C@H](F)CN(C2)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc23)-c2c(c(Cl)cc3[nH]ncc23)[C@H]2C[C@H]2CCO1
• InChI: InChI=1S/C33H34ClF3N8O3/c34-23-8-24-21(11-39-43-24)26-25(23)20-6-16(20)2-5-47-32(46)40-19-7-17(35)12-44(14-19)30-22-10-38-29(26)27(37)28(22)41-31(42-30)48-15-33-3-1-4-45(33)13-18(36)9-33/h8,10-11,16-20H,1-7,9,12-15H2,(H,39,43)(H,40,46)/t16-,17+,18-,19-,20+,33+/m1/s1
• InChIKey: CPXBZYCZFHMUMC-ZJTVEQQYSA-N
• XLogP: 5.47
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.14
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one?

The IUPAC name of (11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one (CID 177330401) is (11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one.

What is the SMILES notation for (11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one?

The canonical SMILES for (11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one is O=C1N[C@@H]2C[C@H](F)CN(C2)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc23)-c2c(c(Cl)cc3[nH]ncc23)[C@H]2C[C@H]2CCO1.

What is the InChIKey of (11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one?

The InChIKey is CPXBZYCZFHMUMC-ZJTVEQQYSA-N. The full InChI is InChI=1S/C33H34ClF3N8O3/c34-23-8-24-21(11-39-43-24)26-25(23)20-6-16(20)2-5-47-32(46)40-19-7-17(35)12-44(14-19)30-22-10-38-29(26)27(37)28(22)41-31(42-30)48-15-33-3-1-4-45(33)13-18(36)9-33/h8,10-11,16-20H,1-7,9,12-15H2,(H,39,43)(H,40,46)/t16-,17+,18-,19-,20+,33+/m1/s1.

What are the key properties of (11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one?

(11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one has a molecular weight of 683.14 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one is sourced from PubChem (CID 177330401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).