(3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol

C34H33NO8 — CID 162984248

About (3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol

(3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol (PubChem CID 162984248) has the molecular formula C34H33NO8 and a molecular weight of 583.64 g/mol. Its IUPAC name is (3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol.

Molecular Properties

• Compound Name: (3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol
• PubChem CID: 162984248
• Molecular Formula: C34H33NO8
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.22
• IUPAC Name: (3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol
• SMILES: COc1cc([C@@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OCc3cccc(CO)c3)cc(O)c(c2-5)CN4)cc(OC)c1O
• InChI: InChI=1S/C34H33NO8/c1-40-28-9-19(10-29(41-2)34(28)39)23-16-43-27-11-24-31-21(32(27)33(23)38)7-6-20-26(12-25(37)22(13-35-24)30(20)31)42-15-18-5-3-4-17(8-18)14-36/h3-5,8-12,23,33,35-39H,6-7,13-16H2,1-2H3/t23-,33-/m0/s1
• InChIKey: MCAHEZBKRWOGLQ-WYOOIXGGSA-N
• XLogP: 5.09
• TPSA: 129.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol?

The IUPAC name of (3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol (CID 162984248) is (3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol.

What is the SMILES notation for (3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol?

The canonical SMILES for (3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol is COc1cc([C@@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OCc3cccc(CO)c3)cc(O)c(c2-5)CN4)cc(OC)c1O.

What is the InChIKey of (3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol?

The InChIKey is MCAHEZBKRWOGLQ-WYOOIXGGSA-N. The full InChI is InChI=1S/C34H33NO8/c1-40-28-9-19(10-29(41-2)34(28)39)23-16-43-27-11-24-31-21(32(27)33(23)38)7-6-20-26(12-25(37)22(13-35-24)30(20)31)42-15-18-5-3-4-17(8-18)14-36/h3-5,8-12,23,33,35-39H,6-7,13-16H2,1-2H3/t23-,33-/m0/s1.

What are the key properties of (3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol?

(3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol has a molecular weight of 583.64 g/mol, XLogP of 5.09, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol is sourced from PubChem (CID 162984248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).