(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

C33H41NO5S — CID 59445543

IUPAC(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
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CSc1ccccn1
InChIInChI=1S/C33H41NO5S/c1-31-14-13-22(35)16-21(31)11-12-23-24-17-27-33(32(24,2)18-25(36)29(23)31,26(37)19-40-28-10-6-7-15-34-28)39-30(38-27)20-8-4-3-5-9-20/h6-7,10,13-16,20,23-25,27,29-30,36H,3-5,8-9,11-12,17-19H2,1-2H3/t23-,24-,25-,27+,29+,30+,31-,32-,33+/m0/s1
InChIKeyQVVTYRSJUFNJPA-SZZLHCLXSA-N
MW563.76 g/mol
LogP5.69
Rot. Bonds5

About (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

(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 (PubChem CID 59445543) has the molecular formula C33H41NO5S and a molecular weight of 563.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59445543
Molecular FormulaC33H41NO5S
Molecular Weight563.76 g/mol
Exact Mass563.27
IUPAC Name(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
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CSc1ccccn1
InChIInChI=1S/C33H41NO5S/c1-31-14-13-22(35)16-21(31)11-12-23-24-17-27-33(32(24,2)18-25(36)29(23)31,26(37)19-40-28-10-6-7-15-34-28)39-30(38-27)20-8-4-3-5-9-20/h6-7,10,13-16,20,23-25,27,29-30,36H,3-5,8-9,11-12,17-19H2,1-2H3/t23-,24-,25-,27+,29+,30+,31-,32-,33+/m0/s1
InChIKeyQVVTYRSJUFNJPA-SZZLHCLXSA-N
XLogP5.69
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 59856261
(1S,2R,4R,6S,8S,9S,11S,12R,13R)-6-cyclohexyl-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 124519407
4-[(1S,2S,4S,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-4-oxobutanoic acid
CID 91346797
(16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160793893
[2-[(1S,2R,4R,6S,8R,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
CID 139595980
[2-[(1S,2S,4R,6S,8R,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
CID 99567576
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-piperidin-4-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134575413
(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,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 73291711
[2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate
CID 70942723
6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde
CID 143626558
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CSc1ccccn1.
What is the InChIKey of (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?
The InChIKey is QVVTYRSJUFNJPA-SZZLHCLXSA-N. The full InChI is InChI=1S/C33H41NO5S/c1-31-14-13-22(35)16-21(31)11-12-23-24-17-27-33(32(24,2)18-25(36)29(23)31,26(37)19-40-28-10-6-7-15-34-28)39-30(38-27)20-8-4-3-5-9-20/h6-7,10,13-16,20,23-25,27,29-30,36H,3-5,8-9,11-12,17-19H2,1-2H3/t23-,24-,25-,27+,29+,30+,31-,32-,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 563.76 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59445543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).