19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one

C32H40N2O13 — CID 163068630

IUPAC19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
SMILESC=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3CCc4c(n(C5OC(CO)C(O)C(O)C5O)c5ccccc45)C3CC21
InChIInChI=1S/C32H40N2O13/c1-2-13-16-9-19-22-15(14-5-3-4-6-18(14)34(22)30-27(41)25(39)23(37)20(10-35)45-30)7-8-33(19)29(43)17(16)12-44-31(13)47-32-28(42)26(40)24(38)21(11-36)46-32/h2-6,12-13,16,19-21,23-28,30-32,35-42H,1,7-11H2
InChIKeyWNDCKUXSUZHURI-UHFFFAOYSA-N
MW660.67 g/mol
LogP-2.08
Rot. Bonds6

About 19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one

19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one (PubChem CID 163068630) has the molecular formula C32H40N2O13 and a molecular weight of 660.67 g/mol. Its IUPAC name is 19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one.

Molecular Properties

Compound Name19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
PubChem CID163068630
Molecular FormulaC32H40N2O13
Molecular Weight660.67 g/mol
Exact Mass660.25
IUPAC Name19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
SMILESC=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3CCc4c(n(C5OC(CO)C(O)C(O)C5O)c5ccccc45)C3CC21
InChIInChI=1S/C32H40N2O13/c1-2-13-16-9-19-22-15(14-5-3-4-6-18(14)34(22)30-27(41)25(39)23(37)20(10-35)45-30)7-8-33(19)29(43)17(16)12-44-31(13)47-32-28(42)26(40)24(38)21(11-36)46-32/h2-6,12-13,16,19-21,23-28,30-32,35-42H,1,7-11H2
InChIKeyWNDCKUXSUZHURI-UHFFFAOYSA-N
XLogP-2.08
TPSA224.00 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.67
LogP ≤ 5-2.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one with MolForge

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Related Compounds

(1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one
CID 10074350
19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one
CID 2989
(1R,15S,16S,17S)-16-ethenyl-4-hydroxy-5-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one
CID 162842327
5-ethenyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1,3-dione
CID 71585131
(1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione
CID 155511080
(1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione
CID 161074405
(3S,4S,4aS)-4-ethenyl-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
CID 154497536
methyl (2S)-2-[(3S,4R,4aS)-4-ethenyl-8-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-7-yl]-3-phenylpropanoate
CID 66552684
(1R,15S,16R,17S)-16-ethyl-4-hydroxy-5-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one
CID 10673199
(1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
CID 11809837
4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one
CID 73240854
[2-[[(1S,18S,19R,20R)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15-tetraen-18-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 45027787

Frequently Asked Questions

What is the IUPAC name of 19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one?
The IUPAC name of 19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one (CID 163068630) is 19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one.
What is the SMILES notation for 19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one?
The canonical SMILES for 19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3CCc4c(n(C5OC(CO)C(O)C(O)C5O)c5ccccc45)C3CC21.
What is the InChIKey of 19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one?
The InChIKey is WNDCKUXSUZHURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O13/c1-2-13-16-9-19-22-15(14-5-3-4-6-18(14)34(22)30-27(41)25(39)23(37)20(10-35)45-30)7-8-33(19)29(43)17(16)12-44-31(13)47-32-28(42)26(40)24(38)21(11-36)46-32/h2-6,12-13,16,19-21,23-28,30-32,35-42H,1,7-11H2.
What are the key properties of 19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one?
19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one has a molecular weight of 660.67 g/mol, XLogP of -2.08, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one is sourced from PubChem (CID 163068630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).