16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one

C33H31NO7 — CID 58685432

IUPAC16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one
SMILESCOc1cc(-c2c3c4cc(OC)c(OC(C)C)cc4oc(=O)c3n3ccc4ccc(O)cc4c23)ccc1OC(C)C
InChIInChI=1S/C33H31NO7/c1-17(2)39-24-10-8-20(13-26(24)37-5)29-30-23-15-27(38-6)28(40-18(3)4)16-25(23)41-33(36)32(30)34-12-11-19-7-9-21(35)14-22(19)31(29)34/h7-18,35H,1-6H3
InChIKeyOGPDCBVBAXBXTG-UHFFFAOYSA-N
MW553.61 g/mol
LogP7.32
Rot. Bonds7

About 16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one

16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one (PubChem CID 58685432) has the molecular formula C33H31NO7 and a molecular weight of 553.61 g/mol. Its IUPAC name is 16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one.

Molecular Properties

Compound Name16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one
PubChem CID58685432
Molecular FormulaC33H31NO7
Molecular Weight553.61 g/mol
Exact Mass553.21
IUPAC Name16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one
SMILESCOc1cc(-c2c3c4cc(OC)c(OC(C)C)cc4oc(=O)c3n3ccc4ccc(O)cc4c23)ccc1OC(C)C
InChIInChI=1S/C33H31NO7/c1-17(2)39-24-10-8-20(13-26(24)37-5)29-30-23-15-27(38-6)28(40-18(3)4)16-25(23)41-33(36)32(30)34-12-11-19-7-9-21(35)14-22(19)31(29)34/h7-18,35H,1-6H3
InChIKeyOGPDCBVBAXBXTG-UHFFFAOYSA-N
XLogP7.32
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?
The IUPAC name of 16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one (CID 58685432) is 16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one.
What is the SMILES notation for 16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?
The canonical SMILES for 16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one is COc1cc(-c2c3c4cc(OC)c(OC(C)C)cc4oc(=O)c3n3ccc4ccc(O)cc4c23)ccc1OC(C)C.
What is the InChIKey of 16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?
The InChIKey is OGPDCBVBAXBXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO7/c1-17(2)39-24-10-8-20(13-26(24)37-5)29-30-23-15-27(38-6)28(40-18(3)4)16-25(23)41-33(36)32(30)34-12-11-19-7-9-21(35)14-22(19)31(29)34/h7-18,35H,1-6H3.
What are the key properties of 16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?
16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one has a molecular weight of 553.61 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one is sourced from PubChem (CID 58685432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).