4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid

C44H34N2O3S2 — CID 21305488

About 4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid

4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid (PubChem CID 21305488) has the molecular formula C44H34N2O3S2 and a molecular weight of 702.90 g/mol. Its IUPAC name is 4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid
• PubChem CID: 21305488
• Molecular Formula: C44H34N2O3S2
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.20
• IUPAC Name: 4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid
• SMILES: CC1=c2cc3c(cc2-c2sc4ccccc4c2C1(C)C)=C(c1ccncc1C(=O)O)c1cc2c(cc1O3)N(C)C(C)(C)c1c-2sc2ccccc12
• InChI: InChI=1S/C44H34N2O3S2/c1-22-26-19-33-29(17-27(26)40-38(43(22,2)3)24-11-7-9-13-35(24)50-40)37(23-15-16-45-21-31(23)42(47)48)30-18-28-32(20-34(30)49-33)46(6)44(4,5)39-25-12-8-10-14-36(25)51-41(28)39/h7-21H,1-6H3,(H,47,48)
• InChIKey: BYFDZNWDSRXBMG-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid?

The IUPAC name of 4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid (CID 21305488) is 4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid.

What is the SMILES notation for 4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid?

The canonical SMILES for 4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid is CC1=c2cc3c(cc2-c2sc4ccccc4c2C1(C)C)=C(c1ccncc1C(=O)O)c1cc2c(cc1O3)N(C)C(C)(C)c1c-2sc2ccccc12.

What is the InChIKey of 4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid?

The InChIKey is BYFDZNWDSRXBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N2O3S2/c1-22-26-19-33-29(17-27(26)40-38(43(22,2)3)24-11-7-9-13-35(24)50-40)37(23-15-16-45-21-31(23)42(47)48)30-18-28-32(20-34(30)49-33)46(6)44(4,5)39-25-12-8-10-14-36(25)51-41(28)39/h7-21H,1-6H3,(H,47,48).

What are the key properties of 4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid?

4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid has a molecular weight of 702.90 g/mol, XLogP of 10.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(15,15,16,24,25,25-hexamethyl-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 21305488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).