(1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one

C21H28O4S — CID 58635918

IUPAC(1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
SMILESC[C@]12CCC3C(C[C@H]4C5=CC(=O)CC[C@@]53CS4=O)C1CCC2C(=O)CO
InChIInChI=1S/C21H28O4S/c1-20-6-5-15-13(14(20)2-3-16(20)18(24)10-22)9-19-17-8-12(23)4-7-21(15,17)11-26(19)25/h8,13-16,19,22H,2-7,9-11H2,1H3/t13?,14?,15?,16?,19-,20-,21-,26?/m0/s1
InChIKeyYPADFLXYIYNUAX-CPPQPURBSA-N
MW376.52 g/mol
LogP2.42
Rot. Bonds2

About (1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one

(1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one (PubChem CID 58635918) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is (1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one.

Molecular Properties

Compound Name(1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
PubChem CID58635918
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name(1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
SMILESC[C@]12CCC3C(C[C@H]4C5=CC(=O)CC[C@@]53CS4=O)C1CCC2C(=O)CO
InChIInChI=1S/C21H28O4S/c1-20-6-5-15-13(14(20)2-3-16(20)18(24)10-22)9-19-17-8-12(23)4-7-21(15,17)11-26(19)25/h8,13-16,19,22H,2-7,9-11H2,1H3/t13?,14?,15?,16?,19-,20-,21-,26?/m0/s1
InChIKeyYPADFLXYIYNUAX-CPPQPURBSA-N
XLogP2.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5S,12S)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 58635923
(1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 158549753
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 11012845
(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 10154573
(6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50990720
[2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate
CID 89329748
[2-[(6R,8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 10982031
[2-[(6S)-6-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 45044635
(6S,8R,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57039635
(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154092316

Frequently Asked Questions

What is the IUPAC name of (1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
The IUPAC name of (1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one (CID 58635918) is (1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one.
What is the SMILES notation for (1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
The canonical SMILES for (1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one is C[C@]12CCC3C(C[C@H]4C5=CC(=O)CC[C@@]53CS4=O)C1CCC2C(=O)CO.
What is the InChIKey of (1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
The InChIKey is YPADFLXYIYNUAX-CPPQPURBSA-N. The full InChI is InChI=1S/C21H28O4S/c1-20-6-5-15-13(14(20)2-3-16(20)18(24)10-22)9-19-17-8-12(23)4-7-21(15,17)11-26(19)25/h8,13-16,19,22H,2-7,9-11H2,1H3/t13?,14?,15?,16?,19-,20-,21-,26?/m0/s1.
What are the key properties of (1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
(1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one has a molecular weight of 376.52 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one is sourced from PubChem (CID 58635918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).