methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate

C34H45N3O8 — CID 158052008

About methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate

methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate (PubChem CID 158052008) has the molecular formula C34H45N3O8 and a molecular weight of 623.75 g/mol. Its IUPAC name is methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate
• PubChem CID: 158052008
• Molecular Formula: C34H45N3O8
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.32
• IUPAC Name: methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@@H]3C[C@@H]3[C@H]1CCCCCn1c(nc3cc(OC)ccc3c1=O)O2
• InChI: InChI=1S/C34H45N3O8/c1-34(2,3)25-17-29(38)45-28-14-19-13-24(19)22(28)9-7-6-8-12-36-30(39)23-11-10-20(42-4)15-26(23)35-33(36)44-21-16-27(32(41)43-5)37(18-21)31(25)40/h10-11,15,19,21-22,24-25,27-28H,6-9,12-14,16-18H2,1-5H3/t19-,21+,22+,24-,25+,27-,28+/m0/s1
• InChIKey: MMWPOORVZYGOEZ-NYSGDQFYSA-N
• XLogP: 4.12
• TPSA: 126.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate?

The IUPAC name of methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate (CID 158052008) is methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate.

What is the SMILES notation for methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate?

The canonical SMILES for methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@@H]3C[C@@H]3[C@H]1CCCCCn1c(nc3cc(OC)ccc3c1=O)O2.

What is the InChIKey of methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate?

The InChIKey is MMWPOORVZYGOEZ-NYSGDQFYSA-N. The full InChI is InChI=1S/C34H45N3O8/c1-34(2,3)25-17-29(38)45-28-14-19-13-24(19)22(28)9-7-6-8-12-36-30(39)23-11-10-20(42-4)15-26(23)35-33(36)44-21-16-27(32(41)43-5)37(18-21)31(25)40/h10-11,15,19,21-22,24-25,27-28H,6-9,12-14,16-18H2,1-5H3/t19-,21+,22+,24-,25+,27-,28+/m0/s1.

What are the key properties of methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate?

methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate has a molecular weight of 623.75 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate is sourced from PubChem (CID 158052008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).