(1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one

C25H34O6 — CID 169443042

IUPAC(1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one
SMILESCCCC1O[C@@H]2C[C@H]3[C@@H]4CC[C@@]56C=CC(=O)[C@H]5[C@@]6(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C25H34O6/c1-4-5-19-30-18-10-14-13-6-8-24-9-7-15(27)21(24)23(24,3)20(13)16(28)11-22(14,2)25(18,31-19)17(29)12-26/h7,9,13-14,16,18-21,26,28H,4-6,8,10-12H2,1-3H3/t13-,14-,16-,18+,19?,20+,21-,22-,23+,24+,25+/m0/s1
InChIKeyKMHCNEHPJWAGON-DWNNTZEESA-N
MW430.54 g/mol
LogP2.41
Rot. Bonds4

About (1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one

(1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one (PubChem CID 169443042) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one
PubChem CID169443042
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one
SMILESCCCC1O[C@@H]2C[C@H]3[C@@H]4CC[C@@]56C=CC(=O)[C@H]5[C@@]6(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C25H34O6/c1-4-5-19-30-18-10-14-13-6-8-24-9-7-15(27)21(24)23(24,3)20(13)16(28)11-22(14,2)25(18,31-19)17(29)12-26/h7,9,13-14,16,18-21,26,28H,4-6,8,10-12H2,1-3H3/t13-,14-,16-,18+,19?,20+,21-,22-,23+,24+,25+/m0/s1
InChIKeyKMHCNEHPJWAGON-DWNNTZEESA-N
XLogP2.41
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one with MolForge

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Related Compounds

(1S,2R,4R,8S,9S,11R,12S,13R)-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 163285063
(1S,2S,4R,8S,9S,11S,12S,13R)-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;hydrochloride
CID 175383400
(1S,2R,4S,8R,9S,11S,12R,13R,19R)-11,19-dihydroxy-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 118856033
[2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate
CID 71811586
(1S,4R,8S,9S,11S,13R)-8-(2-aminoacetyl)-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134507114
hexadecyl carbonate;(1S,2S,4R,8S,9S,11S,12S,13R)-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 86589554
(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 99565998
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 99565997
(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 165340507
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-[2-(methylamino)acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134575388
(1S,2R,4R,6R,8S,9S,11R,12R,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
CID 11872436
(1S,2S,4R,8S,9S,11S,12S,13R)-6-(2-cyclohexylethyl)-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 11431980

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one?
The IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one (CID 169443042) is (1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one is CCCC1O[C@@H]2C[C@H]3[C@@H]4CC[C@@]56C=CC(=O)[C@H]5[C@@]6(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one?
The InChIKey is KMHCNEHPJWAGON-DWNNTZEESA-N. The full InChI is InChI=1S/C25H34O6/c1-4-5-19-30-18-10-14-13-6-8-24-9-7-15(27)21(24)23(24,3)20(13)16(28)11-22(14,2)25(18,31-19)17(29)12-26/h7,9,13-14,16,18-21,26,28H,4-6,8,10-12H2,1-3H3/t13-,14-,16-,18+,19?,20+,21-,22-,23+,24+,25+/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one?
(1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one has a molecular weight of 430.54 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one is sourced from PubChem (CID 169443042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).