(1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione

C35H38N2O9 — CID 91166509

About (1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione

(1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione (PubChem CID 91166509) has the molecular formula C35H38N2O9 and a molecular weight of 630.69 g/mol. Its IUPAC name is (1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione.

Molecular Properties

• Compound Name: (1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione
• PubChem CID: 91166509
• Molecular Formula: C35H38N2O9
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.26
• IUPAC Name: (1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione
• SMILES: COc1c(C)c(OC)c(OC)c2c1CC1C(=O)N3[C@@H](COCc4ccccc4)c4c5c(c(C)c(OC)c4C(=O)[C@H]3[C@H]2N1C)OCO5
• InChI: InChI=1S/C35H38N2O9/c1-17-29(40-4)20-13-21-35(39)37-22(15-44-14-19-11-9-8-10-12-19)24-25(30(41-5)18(2)32-34(24)46-16-45-32)28(38)27(37)26(36(21)3)23(20)33(43-7)31(17)42-6/h8-12,21-22,26-27H,13-16H2,1-7H3/t21?,22-,26-,27+/m0/s1
• InChIKey: XETGYWHNRGUEHC-OABGZMAGSA-N
• XLogP: 4.33
• TPSA: 105.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione?

The IUPAC name of (1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione (CID 91166509) is (1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione.

What is the SMILES notation for (1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione?

The canonical SMILES for (1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione is COc1c(C)c(OC)c(OC)c2c1CC1C(=O)N3[C@@H](COCc4ccccc4)c4c5c(c(C)c(OC)c4C(=O)[C@H]3[C@H]2N1C)OCO5.

What is the InChIKey of (1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione?

The InChIKey is XETGYWHNRGUEHC-OABGZMAGSA-N. The full InChI is InChI=1S/C35H38N2O9/c1-17-29(40-4)20-13-21-35(39)37-22(15-44-14-19-11-9-8-10-12-19)24-25(30(41-5)18(2)32-34(24)46-16-45-32)28(38)27(37)26(36(21)3)23(20)33(43-7)31(17)42-6/h8-12,21-22,26-27H,13-16H2,1-7H3/t21?,22-,26-,27+/m0/s1.

What are the key properties of (1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione?

(1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione has a molecular weight of 630.69 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione is sourced from PubChem (CID 91166509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).