(1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid

C33H42N4O7 — CID 129058059

About (1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid

(1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid (PubChem CID 129058059) has the molecular formula C33H42N4O7 and a molecular weight of 606.72 g/mol. Its IUPAC name is (1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid.

Molecular Properties

• Compound Name: (1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid
• PubChem CID: 129058059
• Molecular Formula: C33H42N4O7
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.31
• IUPAC Name: (1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCCC3)NC(=O)O[C@@H]3C[C@H]3CCC/C=C/c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)O
• InChI: InChI=1S/C33H42N4O7/c1-3-22-27-18-37(29(22)32(39)40)31(38)28(19-10-6-4-7-11-19)36-33(41)44-26-16-20(26)12-8-5-9-13-24-30(43-27)35-25-17-21(42-2)14-15-23(25)34-24/h9,13-15,17,19-20,22,26-29H,3-8,10-12,16,18H2,1-2H3,(H,36,41)(H,39,40)/b13-9+/t20-,22-,26-,27+,28+,29+/m1/s1
• InChIKey: PNNGTSRUXSXPMC-SQIZGPBISA-N
• XLogP: 4.97
• TPSA: 140.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid?

The IUPAC name of (1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid (CID 129058059) is (1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid.

What is the SMILES notation for (1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid?

The canonical SMILES for (1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCCC3)NC(=O)O[C@@H]3C[C@H]3CCC/C=C/c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)O.

What is the InChIKey of (1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid?

The InChIKey is PNNGTSRUXSXPMC-SQIZGPBISA-N. The full InChI is InChI=1S/C33H42N4O7/c1-3-22-27-18-37(29(22)32(39)40)31(38)28(19-10-6-4-7-11-19)36-33(41)44-26-16-20(26)12-8-5-9-13-24-30(43-27)35-25-17-21(42-2)14-15-23(25)34-24/h9,13-15,17,19-20,22,26-29H,3-8,10-12,16,18H2,1-2H3,(H,36,41)(H,39,40)/b13-9+/t20-,22-,26-,27+,28+,29+/m1/s1.

What are the key properties of (1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid?

(1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid has a molecular weight of 606.72 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13E,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylic acid is sourced from PubChem (CID 129058059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).