(4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C34H39NO5S — CID 158102366

IUPAC(4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CSc2nccc3ccccc23)O1
InChIInChI=1S/C34H39NO5S/c1-4-7-29-39-28-17-25-24-11-10-21-16-22(36)12-14-32(21,2)30(24)26(37)18-33(25,3)34(28,40-29)27(38)19-41-31-23-9-6-5-8-20(23)13-15-35-31/h5-6,8-9,12-16,24-26,28-30,37H,4,7,10-11,17-19H2,1-3H3/t24?,25?,26?,28-,29-,30?,32?,33?,34-/m1/s1
InChIKeyYUVBTOYKTFXRHL-XMGNJLAKSA-N
MW573.76 g/mol
LogP6.07
Rot. Bonds6

About (4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 158102366) has the molecular formula C34H39NO5S and a molecular weight of 573.76 g/mol. Its IUPAC name is (4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID158102366
Molecular FormulaC34H39NO5S
Molecular Weight573.76 g/mol
Exact Mass573.25
IUPAC Name(4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CSc2nccc3ccccc23)O1
InChIInChI=1S/C34H39NO5S/c1-4-7-29-39-28-17-25-24-11-10-21-16-22(36)12-14-32(21,2)30(24)26(37)18-33(25,3)34(28,40-29)27(38)19-41-31-23-9-6-5-8-20(23)13-15-35-31/h5-6,8-9,12-16,24-26,28-30,37H,4,7,10-11,17-19H2,1-3H3/t24?,25?,26?,28-,29-,30?,32?,33?,34-/m1/s1
InChIKeyYUVBTOYKTFXRHL-XMGNJLAKSA-N
XLogP6.07
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

(4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 158743067
(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,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
methyl [2-[(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-dien-8-yl]-2-oxoethyl]sulfanylformate
CID 165367458
(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,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
(4R,6R,8S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(2,4,5-trichlorophenyl)sulfanylacetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 160598186
(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
2-[(1S,4R,8S,9S,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-dien-8-yl]-2-oxoacetaldehyde
CID 138454089
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(2-phenylethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 11785187
(6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 142474576

Frequently Asked Questions

What is the IUPAC name of (4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 158102366) is (4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CSc2nccc3ccccc23)O1.
What is the InChIKey of (4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is YUVBTOYKTFXRHL-XMGNJLAKSA-N. The full InChI is InChI=1S/C34H39NO5S/c1-4-7-29-39-28-17-25-24-11-10-21-16-22(36)12-14-32(21,2)30(24)26(37)18-33(25,3)34(28,40-29)27(38)19-41-31-23-9-6-5-8-20(23)13-15-35-31/h5-6,8-9,12-16,24-26,28-30,37H,4,7,10-11,17-19H2,1-3H3/t24?,25?,26?,28-,29-,30?,32?,33?,34-/m1/s1.
What are the key properties of (4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 573.76 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 158102366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).