methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate

C30H38N4O7 — CID 118189781

About methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate

methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate (PubChem CID 118189781) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate
• PubChem CID: 118189781
• Molecular Formula: C30H38N4O7
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.27
• IUPAC Name: methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate
• SMILES: C=C1CCCC2C[C@H]2OC(=O)N[C@@H](C(C)(C)C)C(=O)N2C[C@@H](CC2C(=O)OC)Oc2nc3cc(OC)ccc3nc21
• InChI: InChI=1S/C30H38N4O7/c1-16-8-7-9-17-12-23(17)41-29(37)33-25(30(2,3)4)27(35)34-15-19(14-22(34)28(36)39-6)40-26-24(16)31-20-11-10-18(38-5)13-21(20)32-26/h10-11,13,17,19,22-23,25H,1,7-9,12,14-15H2,2-6H3,(H,33,37)/t17?,19-,22?,23-,25-/m1/s1
• InChIKey: DHVNSGFJOZXPDY-MVCCLNGJSA-N
• XLogP: 3.89
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate?

The IUPAC name of methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate (CID 118189781) is methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate.

What is the SMILES notation for methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate?

The canonical SMILES for methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate is C=C1CCCC2C[C@H]2OC(=O)N[C@@H](C(C)(C)C)C(=O)N2C[C@@H](CC2C(=O)OC)Oc2nc3cc(OC)ccc3nc21.

What is the InChIKey of methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate?

The InChIKey is DHVNSGFJOZXPDY-MVCCLNGJSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-16-8-7-9-17-12-23(17)41-29(37)33-25(30(2,3)4)27(35)34-15-19(14-22(34)28(36)39-6)40-26-24(16)31-20-11-10-18(38-5)13-21(20)32-26/h10-11,13,17,19,22-23,25H,1,7-9,12,14-15H2,2-6H3,(H,33,37)/t17?,19-,22?,23-,25-/m1/s1.

What are the key properties of methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate?

methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate has a molecular weight of 566.66 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate is sourced from PubChem (CID 118189781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).