(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

C27H36O6 — CID 166816586

IUPAC(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
SMILESC[C@]12[C@@H](O)C[C@@]3(C)C(C[C@H]4OC5(CCCC5)O[C@]43C(=O)CO)[C@@H]1CCC1=CC(=O)C=C[C@@]12C
InChIInChI=1S/C27H36O6/c1-23-11-8-17(29)12-16(23)6-7-18-19-13-22-27(21(31)15-28,33-26(32-22)9-4-5-10-26)24(19,2)14-20(30)25(18,23)3/h8,11-12,18-20,22,28,30H,4-7,9-10,13-15H2,1-3H3/t18-,19?,20-,22+,23-,24-,25+,27+/m0/s1
InChIKeyWQHPVQVHLQGRLU-RCINERPCSA-N
MW456.58 g/mol
LogP3.25
Rot. Bonds2

About (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

(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 (PubChem CID 166816586) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166816586
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name(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
SMILESC[C@]12[C@@H](O)C[C@@]3(C)C(C[C@H]4OC5(CCCC5)O[C@]43C(=O)CO)[C@@H]1CCC1=CC(=O)C=C[C@@]12C
InChIInChI=1S/C27H36O6/c1-23-11-8-17(29)12-16(23)6-7-18-19-13-22-27(21(31)15-28,33-26(32-22)9-4-5-10-26)24(19,2)14-20(30)25(18,23)3/h8,11-12,18-20,22,28,30H,4-7,9-10,13-15H2,1-3H3/t18-,19?,20-,22+,23-,24-,25+,27+/m0/s1
InChIKeyWQHPVQVHLQGRLU-RCINERPCSA-N
XLogP3.25
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
6,6-diethyl-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 53447415
(1S,2S,4R,8S,9S,11S,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;propanal
CID 88833989
(1S,2S,4R,8S,9S,11S,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 67714591
(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
(4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one
CID 173468196
(1S,4R,6R,8S,9S,11S,12R,13S)-6-cyclobutyl-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 170739013
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-sulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 91618056
(4R,8S,11S,12R)-8-(2-aminoacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 58363011
(1S,4R,8S,9S,11S,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,19-dione
CID 46782033
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-bromo-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 11081766
[2-(12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] dihydrogen phosphate
CID 18769586

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12[C@@H](O)C[C@@]3(C)C(C[C@H]4OC5(CCCC5)O[C@]43C(=O)CO)[C@@H]1CCC1=CC(=O)C=C[C@@]12C.
What is the InChIKey of (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?
The InChIKey is WQHPVQVHLQGRLU-RCINERPCSA-N. The full InChI is InChI=1S/C27H36O6/c1-23-11-8-17(29)12-16(23)6-7-18-19-13-22-27(21(31)15-28,33-26(32-22)9-4-5-10-26)24(19,2)14-20(30)25(18,23)3/h8,11-12,18-20,22,28,30H,4-7,9-10,13-15H2,1-3H3/t18-,19?,20-,22+,23-,24-,25+,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.58 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166816586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).