[(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone

C37H30N2O9 — CID 162984677

About [(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone

[(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone (PubChem CID 162984677) has the molecular formula C37H30N2O9 and a molecular weight of 646.65 g/mol. Its IUPAC name is [(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone.

Molecular Properties

• Compound Name: [(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone
• PubChem CID: 162984677
• Molecular Formula: C37H30N2O9
• Molecular Weight: 646.65 g/mol
• Exact Mass: 646.20
• IUPAC Name: [(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone
• SMILES: COc1c(O)ccc2c1-c1c3c(cc4c1[C@@H](C2)N(C(=O)N1CCc2cc5c(c6c2[C@H]1Cc1ccc2c(c1-6)OCO2)OCO5)CC4)OCO3
• InChI: InChI=1S/C37H30N2O9/c1-42-33-23(40)4-2-17-10-21-27-19(12-25-35(47-15-44-25)31(27)29(17)33)6-8-38(21)37(41)39-9-7-20-13-26-36(48-16-45-26)32-28(20)22(39)11-18-3-5-24-34(30(18)32)46-14-43-24/h2-5,12-13,21-22,40H,6-11,14-16H2,1H3/t21-,22-/m1/s1
• InChIKey: GTBMZVZPTWKFDK-FGZHOGPDSA-N
• XLogP: 5.65
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone?

The IUPAC name of [(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone (CID 162984677) is [(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone.

What is the SMILES notation for [(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone?

The canonical SMILES for [(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone is COc1c(O)ccc2c1-c1c3c(cc4c1[C@@H](C2)N(C(=O)N1CCc2cc5c(c6c2[C@H]1Cc1ccc2c(c1-6)OCO2)OCO5)CC4)OCO3.

What is the InChIKey of [(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone?

The InChIKey is GTBMZVZPTWKFDK-FGZHOGPDSA-N. The full InChI is InChI=1S/C37H30N2O9/c1-42-33-23(40)4-2-17-10-21-27-19(12-25-35(47-15-44-25)31(27)29(17)33)6-8-38(21)37(41)39-9-7-20-13-26-36(48-16-45-26)32-28(20)22(39)11-18-3-5-24-34(30(18)32)46-14-43-24/h2-5,12-13,21-22,40H,6-11,14-16H2,1H3/t21-,22-/m1/s1.

What are the key properties of [(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone?

[(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone has a molecular weight of 646.65 g/mol, XLogP of 5.65, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone is sourced from PubChem (CID 162984677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).