3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone

C28H21NO9 — CID 156580664

IUPAC3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone
SMILESCOc1cc2oc3c(c(=O)c2cc1O)C(=O)C1=C(CCc2cc4cc(C)n(CCO)c(=O)c4c(O)c21)C3=O
InChIInChI=1S/C28H21NO9/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/h7-10,30-31,34H,3-6H2,1-2H3
InChIKeyYHKNJVBTWBBGKF-UHFFFAOYSA-N
MW515.47 g/mol
LogP2.61
Rot. Bonds3

About 3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone

3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone (PubChem CID 156580664) has the molecular formula C28H21NO9 and a molecular weight of 515.47 g/mol. Its IUPAC name is 3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone.

Molecular Properties

Compound Name3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone
PubChem CID156580664
Molecular FormulaC28H21NO9
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC Name3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone
SMILESCOc1cc2oc3c(c(=O)c2cc1O)C(=O)C1=C(CCc2cc4cc(C)n(CCO)c(=O)c4c(O)c21)C3=O
InChIInChI=1S/C28H21NO9/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/h7-10,30-31,34H,3-6H2,1-2H3
InChIKeyYHKNJVBTWBBGKF-UHFFFAOYSA-N
XLogP2.61
TPSA156.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone?
The IUPAC name of 3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone (CID 156580664) is 3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone.
What is the SMILES notation for 3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone?
The canonical SMILES for 3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone is COc1cc2oc3c(c(=O)c2cc1O)C(=O)C1=C(CCc2cc4cc(C)n(CCO)c(=O)c4c(O)c21)C3=O.
What is the InChIKey of 3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone?
The InChIKey is YHKNJVBTWBBGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO9/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/h7-10,30-31,34H,3-6H2,1-2H3.
What are the key properties of 3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone?
3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone has a molecular weight of 515.47 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,21-dihydroxy-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),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone is sourced from PubChem (CID 156580664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).