3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione

C28H23NO9 — CID 156580663

IUPAC3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione
SMILESCOc1cc2oc3c(O)c4c(c(O)c3c(=O)c2cc1O)-c1c(cc2cc(C)n(CCO)c(=O)c2c1O)CC4
InChIInChI=1S/C28H23NO9/c1-11-7-13-8-12-3-4-14-21(19(12)25(34)20(13)28(36)29(11)5-6-30)26(35)22-23(32)15-9-16(31)18(37-2)10-17(15)38-27(22)24(14)33/h7-10,30-31,33-35H,3-6H2,1-2H3
InChIKeyCQHUZPATXDMICG-UHFFFAOYSA-N
MW517.49 g/mol
LogP3.16
Rot. Bonds3

About 3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione

3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione (PubChem CID 156580663) has the molecular formula C28H23NO9 and a molecular weight of 517.49 g/mol. Its IUPAC name is 3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione.

Molecular Properties

Compound Name3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione
PubChem CID156580663
Molecular FormulaC28H23NO9
Molecular Weight517.49 g/mol
Exact Mass517.14
IUPAC Name3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione
SMILESCOc1cc2oc3c(O)c4c(c(O)c3c(=O)c2cc1O)-c1c(cc2cc(C)n(CCO)c(=O)c2c1O)CC4
InChIInChI=1S/C28H23NO9/c1-11-7-13-8-12-3-4-14-21(19(12)25(34)20(13)28(36)29(11)5-6-30)26(35)22-23(32)15-9-16(31)18(37-2)10-17(15)38-27(22)24(14)33/h7-10,30-31,33-35H,3-6H2,1-2H3
InChIKeyCQHUZPATXDMICG-UHFFFAOYSA-N
XLogP3.16
TPSA162.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione?
The IUPAC name of 3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione (CID 156580663) is 3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione.
What is the SMILES notation for 3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione?
The canonical SMILES for 3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione is COc1cc2oc3c(O)c4c(c(O)c3c(=O)c2cc1O)-c1c(cc2cc(C)n(CCO)c(=O)c2c1O)CC4.
What is the InChIKey of 3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione?
The InChIKey is CQHUZPATXDMICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO9/c1-11-7-13-8-12-3-4-14-21(19(12)25(34)20(13)28(36)29(11)5-6-30)26(35)22-23(32)15-9-16(31)18(37-2)10-17(15)38-27(22)24(14)33/h7-10,30-31,33-35H,3-6H2,1-2H3.
What are the key properties of 3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione?
3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione has a molecular weight of 517.49 g/mol, XLogP of 3.16, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15,21,26-tetrahydroxy-6-(2-hydroxyethyl)-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione is sourced from PubChem (CID 156580663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).