7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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

C33H30N2O9 — CID 118713111

IUPAC7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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
SMILESCOc1cc(-c2c3c4cc(OC)c(O)c(CN5CCOCC5)c4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)ccc1O
InChIInChI=1S/C33H30N2O9/c1-40-24-13-18(4-5-22(24)36)27-28-20-15-26(42-3)31(38)21(16-34-8-10-43-11-9-34)32(20)44-33(39)30(28)35-7-6-17-12-23(37)25(41-2)14-19(17)29(27)35/h4-7,12-15,36-38H,8-11,16H2,1-3H3
InChIKeyNGBFCTJKNMSUCW-UHFFFAOYSA-N
MW598.61 g/mol
LogP4.99
Rot. Bonds6

About 7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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 118713111) has the molecular formula C33H30N2O9 and a molecular weight of 598.61 g/mol. Its IUPAC name is 7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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 Name7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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 CID118713111
Molecular FormulaC33H30N2O9
Molecular Weight598.61 g/mol
Exact Mass598.20
IUPAC Name7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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
SMILESCOc1cc(-c2c3c4cc(OC)c(O)c(CN5CCOCC5)c4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)ccc1O
InChIInChI=1S/C33H30N2O9/c1-40-24-13-18(4-5-22(24)36)27-28-20-15-26(42-3)31(38)21(16-34-8-10-43-11-9-34)32(20)44-33(39)30(28)35-7-6-17-12-23(37)25(41-2)14-19(17)29(27)35/h4-7,12-15,36-38H,8-11,16H2,1-3H3
InChIKeyNGBFCTJKNMSUCW-UHFFFAOYSA-N
XLogP4.99
TPSA135.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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 118713111) is 7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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 COc1cc(-c2c3c4cc(OC)c(O)c(CN5CCOCC5)c4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)ccc1O.
What is the InChIKey of 7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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 NGBFCTJKNMSUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O9/c1-40-24-13-18(4-5-22(24)36)27-28-20-15-26(42-3)31(38)21(16-34-8-10-43-11-9-34)32(20)44-33(39)30(28)35-7-6-17-12-23(37)25(41-2)14-19(17)29(27)35/h4-7,12-15,36-38H,8-11,16H2,1-3H3.
What are the key properties of 7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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 598.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-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 118713111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).