7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

C34H31NO13 — CID 162664788

About 7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one (PubChem CID 162664788) has the molecular formula C34H31NO13 and a molecular weight of 661.62 g/mol. Its IUPAC name is 7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one.

Molecular Properties

• Compound Name: 7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
• PubChem CID: 162664788
• Molecular Formula: C34H31NO13
• Molecular Weight: 661.62 g/mol
• Exact Mass: 661.18
• IUPAC Name: 7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
• SMILES: COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(OC)c2)c2c3cc(OC)c(O)cc3ccn21
• InChI: InChI=1S/C34H31NO13/c1-43-22-10-16-14(8-18(22)37)6-7-35-28(16)26(27-17-11-23(44-2)19(38)12-21(17)46-33(42)29(27)35)15-4-5-20(24(9-15)45-3)47-34-32(41)31(40)30(39)25(13-36)48-34/h4-12,25,30-32,34,36-41H,13H2,1-3H3/t25-,30+,31+,32-,34-/m1/s1
• InChIKey: NKHHFHCSZWZJRW-BGVLXRPZSA-N
• XLogP: 2.63
• TPSA: 202.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.62
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?

The IUPAC name of 7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one (CID 162664788) is 7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one.

What is the SMILES notation for 7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?

The canonical SMILES for 7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one is COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(OC)c2)c2c3cc(OC)c(O)cc3ccn21.

What is the InChIKey of 7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?

The InChIKey is NKHHFHCSZWZJRW-BGVLXRPZSA-N. The full InChI is InChI=1S/C34H31NO13/c1-43-22-10-16-14(8-18(22)37)6-7-35-28(16)26(27-17-11-23(44-2)19(38)12-21(17)46-33(42)29(27)35)15-4-5-20(24(9-15)45-3)47-34-32(41)31(40)30(39)25(13-36)48-34/h4-12,25,30-32,34,36-41H,13H2,1-3H3/t25-,30+,31+,32-,34-/m1/s1.

What are the key properties of 7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?

7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one has a molecular weight of 661.62 g/mol, XLogP of 2.63, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one is sourced from PubChem (CID 162664788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).