3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol

C43H48ClInN4O2 — CID 16688312

About 3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol

3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol (PubChem CID 16688312) has the molecular formula C43H48ClInN4O2 and a molecular weight of 803.15 g/mol. Its IUPAC name is 3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol
• PubChem CID: 16688312
• Molecular Formula: C43H48ClInN4O2
• Molecular Weight: 803.15 g/mol
• Exact Mass: 802.25
• IUPAC Name: 3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol
• SMILES: CCc1c(CC)/c2n3/c1=C\C1=N/C(=C\c4c(CCCO)c(C)c(n4[In]3Cl)/C=C3\N=c4c(cc5ccccc5\c4=2)C3(CC)CC)C(CCCO)=C1C
• InChI: InChI=1S/C43H48N4O2.ClH.In/c1-7-28-29(8-2)41-40-32-16-12-11-15-27(32)21-33-42(40)47-39(43(33,9-3)10-4)24-35-26(6)31(18-14-20-49)38(45-35)23-37-30(17-13-19-48)25(5)34(44-37)22-36(28)46-41;;/h11-12,15-16,21-24,48-49H,7-10,13-14,17-20H2,1-6H3;1H;/q-2;;+3/p-1/b34-22-,35-24-,36-22-,37-23-,38-23-,39-24-,41-40-
• InChIKey: HRTLRLQPKYTPLO-CQZWAZSWSA-M
• XLogP: 7.43
• TPSA: 75.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.15
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol?

The IUPAC name of 3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol (CID 16688312) is 3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol.

What is the SMILES notation for 3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol?

The canonical SMILES for 3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol is CCc1c(CC)/c2n3/c1=C\C1=N/C(=C\c4c(CCCO)c(C)c(n4[In]3Cl)/C=C3\N=c4c(cc5ccccc5\c4=2)C3(CC)CC)C(CCCO)=C1C.

What is the InChIKey of 3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol?

The InChIKey is HRTLRLQPKYTPLO-CQZWAZSWSA-M. The full InChI is InChI=1S/C43H48N4O2.ClH.In/c1-7-28-29(8-2)41-40-32-16-12-11-15-27(32)21-33-42(40)47-39(43(33,9-3)10-4)24-35-26(6)31(18-14-20-49)38(45-35)23-37-30(17-13-19-48)25(5)34(44-37)22-36(28)46-41;;/h11-12,15-16,21-24,48-49H,7-10,13-14,17-20H2,1-6H3;1H;/q-2;;+3/p-1/b34-22-,35-24-,36-22-,37-23-,38-23-,39-24-,41-40-;;.

What are the key properties of 3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol?

3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol has a molecular weight of 803.15 g/mol, XLogP of 7.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[29-chloro-26,27,32,32-tetraethyl-21-(3-hydroxypropyl)-16,22-dimethyl-12,28,30,31-tetraza-29-indaoctacyclo[13.12.3.110,13.120,23.02,11.03,8.018,30.025,28]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23(31),24,26-tetradecaen-17-yl]propan-1-ol is sourced from PubChem (CID 16688312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).