[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

C28H34N2O9 — CID 45027787

IUPAC[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
SMILESC=C[C@H]1[C@H](OC2OC(CO)C(O)C(OC(C)=O)C2O)OC=C2C(=O)N3CCC4c5ccccc5NC4[C@@H]3C[C@@H]21
InChIInChI=1S/C28H34N2O9/c1-3-14-17-10-20-22-16(15-6-4-5-7-19(15)29-22)8-9-30(20)26(35)18(17)12-36-27(14)39-28-24(34)25(37-13(2)32)23(33)21(11-31)38-28/h3-7,12,14,16-17,20-25,27-29,31,33-34H,1,8-11H2,2H3/t14-,16?,17-,20+,21?,22?,23?,24?,25?,27+,28?/m1/s1
InChIKeyUXQXULTURZOOFT-PZYDQNIRSA-N
MW542.59 g/mol
LogP0.61
Rot. Bonds5

About [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

[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 (PubChem CID 45027787) has the molecular formula C28H34N2O9 and a molecular weight of 542.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID45027787
Molecular FormulaC28H34N2O9
Molecular Weight542.59 g/mol
Exact Mass542.23
IUPAC Name[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
SMILESC=C[C@H]1[C@H](OC2OC(CO)C(O)C(OC(C)=O)C2O)OC=C2C(=O)N3CCC4c5ccccc5NC4[C@@H]3C[C@@H]21
InChIInChI=1S/C28H34N2O9/c1-3-14-17-10-20-22-16(15-6-4-5-7-19(15)29-22)8-9-30(20)26(35)18(17)12-36-27(14)39-28-24(34)25(37-13(2)32)23(33)21(11-31)38-28/h3-7,12,14,16-17,20-25,27-29,31,33-34H,1,8-11H2,2H3/t14-,16?,17-,20+,21?,22?,23?,24?,25?,27+,28?/m1/s1
InChIKeyUXQXULTURZOOFT-PZYDQNIRSA-N
XLogP0.61
TPSA147.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 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
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
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
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
[(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate
CID 50990588
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
(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
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
(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
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate
CID 118715425
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C[C@H]1[C@H](OC2OC(CO)C(O)C(OC(C)=O)C2O)OC=C2C(=O)N3CCC4c5ccccc5NC4[C@@H]3C[C@@H]21.
What is the InChIKey of [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?
The InChIKey is UXQXULTURZOOFT-PZYDQNIRSA-N. The full InChI is InChI=1S/C28H34N2O9/c1-3-14-17-10-20-22-16(15-6-4-5-7-19(15)29-22)8-9-30(20)26(35)18(17)12-36-27(14)39-28-24(34)25(37-13(2)32)23(33)21(11-31)38-28/h3-7,12,14,16-17,20-25,27-29,31,33-34H,1,8-11H2,2H3/t14-,16?,17-,20+,21?,22?,23?,24?,25?,27+,28?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 542.59 g/mol, XLogP of 0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 45027787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).