6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one

C30H33N3O11 — CID 73409887

IUPAC6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
SMILESCC1OC(OCC2OC(Oc3ccc4c5c([nH]c4c3)-c3nc4ccccc4c(=O)n3CC5)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C30H33N3O11/c1-12-21(34)23(36)25(38)29(42-12)41-11-19-22(35)24(37)26(39)30(44-19)43-13-6-7-14-15-8-9-33-27(20(15)31-18(14)10-13)32-17-5-3-2-4-16(17)28(33)40/h2-7,10,12,19,21-26,29-31,34-39H,8-9,11H2,1H3
InChIKeyDNQCYAUQIUWPOA-UHFFFAOYSA-N
MW611.60 g/mol
LogP-0.87
Rot. Bonds5

About 6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one

6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one (PubChem CID 73409887) has the molecular formula C30H33N3O11 and a molecular weight of 611.60 g/mol. Its IUPAC name is 6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one.

Molecular Properties

Compound Name6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
PubChem CID73409887
Molecular FormulaC30H33N3O11
Molecular Weight611.60 g/mol
Exact Mass611.21
IUPAC Name6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
SMILESCC1OC(OCC2OC(Oc3ccc4c5c([nH]c4c3)-c3nc4ccccc4c(=O)n3CC5)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C30H33N3O11/c1-12-21(34)23(36)25(38)29(42-12)41-11-19-22(35)24(37)26(39)30(44-19)43-13-6-7-14-15-8-9-33-27(20(15)31-18(14)10-13)32-17-5-3-2-4-16(17)28(33)40/h2-7,10,12,19,21-26,29-31,34-39H,8-9,11H2,1H3
InChIKeyDNQCYAUQIUWPOA-UHFFFAOYSA-N
XLogP-0.87
TPSA208.98 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.60
LogP ≤ 5-0.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one with MolForge

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Related Compounds

6-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 136734737
2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163093519
3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162897033
(2R,3R,4R,5R,6R)-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163049795
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162930745
(2R,3R,4S,5S,6S)-2-methyl-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162995019
(2R,3S,4S,5R,6S)-2-methyl-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 70423930
2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 78385181
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(trideuteriomethoxy)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 169440899
5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162948451
5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162944563
4-methoxy-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide
CID 155568389

Frequently Asked Questions

What is the IUPAC name of 6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The IUPAC name of 6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one (CID 73409887) is 6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one.
What is the SMILES notation for 6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The canonical SMILES for 6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one is CC1OC(OCC2OC(Oc3ccc4c5c([nH]c4c3)-c3nc4ccccc4c(=O)n3CC5)C(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The InChIKey is DNQCYAUQIUWPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O11/c1-12-21(34)23(36)25(38)29(42-12)41-11-19-22(35)24(37)26(39)30(44-19)43-13-6-7-14-15-8-9-33-27(20(15)31-18(14)10-13)32-17-5-3-2-4-16(17)28(33)40/h2-7,10,12,19,21-26,29-31,34-39H,8-9,11H2,1H3.
What are the key properties of 6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one has a molecular weight of 611.60 g/mol, XLogP of -0.87, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one is sourced from PubChem (CID 73409887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).