(4R,6R,8S,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C34H39NO5S — CID 159590141

IUPAC(4R,6R,8S,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCCOC1CC2(C)C(C[C@H]3O[C@@H](C)O[C@]32C(=O)CSc2ccc3ccccc3n2)C2CCC3=CC(=O)C=CC3(C)C12
InChIInChI=1S/C34H39NO5S/c1-5-38-27-18-33(4)25(24-12-11-22-16-23(36)14-15-32(22,3)31(24)27)17-29-34(33,40-20(2)39-29)28(37)19-41-30-13-10-21-8-6-7-9-26(21)35-30/h6-10,13-16,20,24-25,27,29,31H,5,11-12,17-19H2,1-4H3/t20-,24?,25?,27?,29-,31?,32?,33?,34-/m1/s1
InChIKeyMKDBWKOWMJAFAP-BNSRSADJSA-N
MW573.76 g/mol
LogP6.33
Rot. Bonds6

About (4R,6R,8S,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(4R,6R,8S,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 159590141) has the molecular formula C34H39NO5S and a molecular weight of 573.76 g/mol. Its IUPAC name is (4R,6R,8S,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-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,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID159590141
Molecular FormulaC34H39NO5S
Molecular Weight573.76 g/mol
Exact Mass573.25
IUPAC Name(4R,6R,8S,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCCOC1CC2(C)C(C[C@H]3O[C@@H](C)O[C@]32C(=O)CSc2ccc3ccccc3n2)C2CCC3=CC(=O)C=CC3(C)C12
InChIInChI=1S/C34H39NO5S/c1-5-38-27-18-33(4)25(24-12-11-22-16-23(36)14-15-32(22,3)31(24)27)17-29-34(33,40-20(2)39-29)28(37)19-41-30-13-10-21-8-6-7-9-26(21)35-30/h6-10,13-16,20,24-25,27,29,31H,5,11-12,17-19H2,1-4H3/t20-,24?,25?,27?,29-,31?,32?,33?,34-/m1/s1
InChIKeyMKDBWKOWMJAFAP-BNSRSADJSA-N
XLogP6.33
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,4R,8S,9S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-quinolin-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 143377702
[(11S,16R,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 58362904
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-8-(2-pyridin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 59445543
[(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 58362851
(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
(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
(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,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 165172400
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
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57398379
(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 173468187
(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

Frequently Asked Questions

What is the IUPAC name of (4R,6R,8S,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-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,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 159590141) is (4R,6R,8S,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-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,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-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,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCOC1CC2(C)C(C[C@H]3O[C@@H](C)O[C@]32C(=O)CSc2ccc3ccccc3n2)C2CCC3=CC(=O)C=CC3(C)C12.
What is the InChIKey of (4R,6R,8S,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is MKDBWKOWMJAFAP-BNSRSADJSA-N. The full InChI is InChI=1S/C34H39NO5S/c1-5-38-27-18-33(4)25(24-12-11-22-16-23(36)14-15-32(22,3)31(24)27)17-29-34(33,40-20(2)39-29)28(37)19-41-30-13-10-21-8-6-7-9-26(21)35-30/h6-10,13-16,20,24-25,27,29,31H,5,11-12,17-19H2,1-4H3/t20-,24?,25?,27?,29-,31?,32?,33?,34-/m1/s1.
What are the key properties of (4R,6R,8S,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(4R,6R,8S,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-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 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8S,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 159590141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).