4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one

C29H28N2O7 — CID 73415275

About 4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one

4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one (PubChem CID 73415275) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is 4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one.

Molecular Properties

• Compound Name: 4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one
• PubChem CID: 73415275
• Molecular Formula: C29H28N2O7
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.19
• IUPAC Name: 4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one
• SMILES: COc1cc2cc(c1O)Oc1ccc(cc1)C=CC(=O)NCCc1c[nH]c3ccc(cc13)OC(CO)C2O
• InChI: InChI=1S/C29H28N2O7/c1-36-24-12-19-13-25(29(24)35)37-20-5-2-17(3-6-20)4-9-27(33)30-11-10-18-15-31-23-8-7-21(14-22(18)23)38-26(16-32)28(19)34/h2-9,12-15,26,28,31-32,34-35H,10-11,16H2,1H3,(H,30,33)
• InChIKey: RYKHLLTYMPMIRA-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 133.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one?

The IUPAC name of 4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one (CID 73415275) is 4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one.

What is the SMILES notation for 4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one?

The canonical SMILES for 4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one is COc1cc2cc(c1O)Oc1ccc(cc1)C=CC(=O)NCCc1c[nH]c3ccc(cc13)OC(CO)C2O.

What is the InChIKey of 4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one?

The InChIKey is RYKHLLTYMPMIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-36-24-12-19-13-25(29(24)35)37-20-5-2-17(3-6-20)4-9-27(33)30-11-10-18-15-31-23-8-7-21(14-22(18)23)38-26(16-32)28(19)34/h2-9,12-15,26,28,31-32,34-35H,10-11,16H2,1H3,(H,30,33).

What are the key properties of 4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one?

4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one has a molecular weight of 516.55 g/mol, XLogP of 3.83, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one is sourced from PubChem (CID 73415275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).