methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate

C34H44N4O7 — CID 86643490

About methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate

methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate (PubChem CID 86643490) has the molecular formula C34H44N4O7 and a molecular weight of 620.75 g/mol. Its IUPAC name is methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate
• PubChem CID: 86643490
• Molecular Formula: C34H44N4O7
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.32
• IUPAC Name: methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc4nccn4c3cc1OC)O2
• InChI: InChI=1S/C34H44N4O7/c1-34(2)12-8-11-22-15-24-25(17-27(22)42-3)37-14-13-35-29(37)18-28(24)45-23-16-26(32(40)43-4)38(19-23)31(39)30(36-33(41)44-20-34)21-9-6-5-7-10-21/h13-15,17-18,21,23,26,30H,5-12,16,19-20H2,1-4H3,(H,36,41)/t23-,26+,30+/m1/s1
• InChIKey: PTKRPSJMYWVXHT-ORZRXYGASA-N
• XLogP: 5.05
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate?

The IUPAC name of methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate (CID 86643490) is methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate.

What is the SMILES notation for methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate?

The canonical SMILES for methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc4nccn4c3cc1OC)O2.

What is the InChIKey of methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate?

The InChIKey is PTKRPSJMYWVXHT-ORZRXYGASA-N. The full InChI is InChI=1S/C34H44N4O7/c1-34(2)12-8-11-22-15-24-25(17-27(22)42-3)37-14-13-35-29(37)18-28(24)45-23-16-26(32(40)43-4)38(19-23)31(39)30(36-33(41)44-20-34)21-9-6-5-7-10-21/h13-15,17-18,21,23,26,30H,5-12,16,19-20H2,1-4H3,(H,36,41)/t23-,26+,30+/m1/s1.

What are the key properties of methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate?

methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate has a molecular weight of 620.75 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxylate is sourced from PubChem (CID 86643490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).