(3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid

C32H43N3O8 — CID 91263320

About (3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid

(3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid (PubChem CID 91263320) has the molecular formula C32H43N3O8 and a molecular weight of 597.71 g/mol. Its IUPAC name is (3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid
• PubChem CID: 91263320
• Molecular Formula: C32H43N3O8
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.31
• IUPAC Name: (3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid
• SMILES: COc1cc2c3cc(c(OC)cc3n1)CCCC(C)(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)O)O2
• InChI: InChI=1S/C32H43N3O8/c1-32(2)12-8-11-20-13-22-23(15-25(20)40-3)33-27(41-4)16-26(22)43-21-14-24(30(37)38)35(17-21)29(36)28(34-31(39)42-18-32)19-9-6-5-7-10-19/h13,15-16,19,21,24,28H,5-12,14,17-18H2,1-4H3,(H,34,39)(H,37,38)/t21-,24-,28-/m0/s1
• InChIKey: GFZYFYNSYKSFCX-VSPOGIRPSA-N
• XLogP: 4.72
• TPSA: 136.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid?

The IUPAC name of (3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid (CID 91263320) is (3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid.

What is the SMILES notation for (3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid?

The canonical SMILES for (3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid is COc1cc2c3cc(c(OC)cc3n1)CCCC(C)(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)O)O2.

What is the InChIKey of (3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid?

The InChIKey is GFZYFYNSYKSFCX-VSPOGIRPSA-N. The full InChI is InChI=1S/C32H43N3O8/c1-32(2)12-8-11-20-13-22-23(15-25(20)40-3)33-27(41-4)16-26(22)43-21-14-24(30(37)38)35(17-21)29(36)28(34-31(39)42-18-32)19-9-6-5-7-10-19/h13,15-16,19,21,24,28H,5-12,14,17-18H2,1-4H3,(H,34,39)(H,37,38)/t21-,24-,28-/m0/s1.

What are the key properties of (3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid?

(3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid has a molecular weight of 597.71 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8S)-8-cyclohexyl-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylic acid is sourced from PubChem (CID 91263320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).