(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C37H43NO7 — CID 174272897

IUPAC(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCN(Cc1cccc([C@@H]2O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)O2)c1)c1cccc(CO)c1
InChIInChI=1S/C37H43NO7/c1-35-13-12-27(41)16-25(35)10-11-28-29-17-32-37(31(43)21-40,36(29,2)18-30(42)33(28)35)45-34(44-32)24-8-4-6-22(14-24)19-38(3)26-9-5-7-23(15-26)20-39/h4-9,12-16,28-30,32-34,39-40,42H,10-11,17-21H2,1-3H3/t28-,29-,30-,32+,33+,34+,35-,36-,37+/m0/s1
InChIKeyONOSYSLYZSSBRU-ZLNNTUIJSA-N
MW613.75 g/mol
LogP4.42
Rot. Bonds7

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 174272897) has the molecular formula C37H43NO7 and a molecular weight of 613.75 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID174272897
Molecular FormulaC37H43NO7
Molecular Weight613.75 g/mol
Exact Mass613.30
IUPAC Name(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCN(Cc1cccc([C@@H]2O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)O2)c1)c1cccc(CO)c1
InChIInChI=1S/C37H43NO7/c1-35-13-12-27(41)16-25(35)10-11-28-29-17-32-37(31(43)21-40,36(29,2)18-30(42)33(28)35)45-34(44-32)24-8-4-6-22(14-24)19-38(3)26-9-5-7-23(15-26)20-39/h4-9,12-16,28-30,32-34,39-40,42H,10-11,17-21H2,1-3H3/t28-,29-,30-,32+,33+,34+,35-,36-,37+/m0/s1
InChIKeyONOSYSLYZSSBRU-ZLNNTUIJSA-N
XLogP4.42
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.75
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 174272897) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CN(Cc1cccc([C@@H]2O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)O2)c1)c1cccc(CO)c1.
What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is ONOSYSLYZSSBRU-ZLNNTUIJSA-N. The full InChI is InChI=1S/C37H43NO7/c1-35-13-12-27(41)16-25(35)10-11-28-29-17-32-37(31(43)21-40,36(29,2)18-30(42)33(28)35)45-34(44-32)24-8-4-6-22(14-24)19-38(3)26-9-5-7-23(15-26)20-39/h4-9,12-16,28-30,32-34,39-40,42H,10-11,17-21H2,1-3H3/t28-,29-,30-,32+,33+,34+,35-,36-,37+/m0/s1.
What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 613.75 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 174272897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).