11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C33H40N2O5 — CID 123330215

IUPAC11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCn1cc(CN2CC3CC4C5CCC6=CC(=O)C=CC6(C)C5(C)C(O)CC4(C)C3(C(=O)CO)O2)c2ccccc21
InChIInChI=1S/C33H40N2O5/c1-30-12-11-23(37)13-21(30)9-10-25-26-14-22-18-35(17-20-16-34(4)27-8-6-5-7-24(20)27)40-33(22,29(39)19-36)31(26,2)15-28(38)32(25,30)3/h5-8,11-13,16,22,25-26,28,36,38H,9-10,14-15,17-19H2,1-4H3
InChIKeyGDGWTFBCAAQGGV-UHFFFAOYSA-N
MW544.69 g/mol
LogP4.12
Rot. Bonds4

About 11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 123330215) has the molecular formula C33H40N2O5 and a molecular weight of 544.69 g/mol. Its IUPAC name is 11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID123330215
Molecular FormulaC33H40N2O5
Molecular Weight544.69 g/mol
Exact Mass544.29
IUPAC Name11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCn1cc(CN2CC3CC4C5CCC6=CC(=O)C=CC6(C)C5(C)C(O)CC4(C)C3(C(=O)CO)O2)c2ccccc21
InChIInChI=1S/C33H40N2O5/c1-30-12-11-23(37)13-21(30)9-10-25-26-14-22-18-35(17-20-16-34(4)27-8-6-5-7-24(20)27)40-33(22,29(39)19-36)31(26,2)15-28(38)32(25,30)3/h5-8,11-13,16,22,25-26,28,36,38H,9-10,14-15,17-19H2,1-4H3
InChIKeyGDGWTFBCAAQGGV-UHFFFAOYSA-N
XLogP4.12
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

(1S,4R,8S,9S,11S,12S,13S)-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one
CID 166816586
(1S,2S,4S,8R,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(pyridin-3-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 51000983
(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6,6-bis(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 121231051
(1S,2S,4R,6S,8R,9S,11R,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 99566678
(1S,2S,4S,8R,9S,11S,12R,13S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123618615
[2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate
CID 123833500
sodium;(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;hydroxide
CID 157071688
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 5282492
(9R,10S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 58690193
(8S,9R,10S,11R,13S,14S,16S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 93289042
(9R,10S,13S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146156743
11-hydroxy-8-(2-hydroxyacetyl)-N,9,13-trimethyl-16-oxo-N-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxamide
CID 76719189

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of 11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 123330215) is 11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for 11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for 11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is Cn1cc(CN2CC3CC4C5CCC6=CC(=O)C=CC6(C)C5(C)C(O)CC4(C)C3(C(=O)CO)O2)c2ccccc21.
What is the InChIKey of 11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is GDGWTFBCAAQGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O5/c1-30-12-11-23(37)13-21(30)9-10-25-26-14-22-18-35(17-20-16-34(4)27-8-6-5-7-24(20)27)40-33(22,29(39)19-36)31(26,2)15-28(38)32(25,30)3/h5-8,11-13,16,22,25-26,28,36,38H,9-10,14-15,17-19H2,1-4H3.
What are the key properties of 11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 544.69 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 123330215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).