(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

C21H28O3S — CID 58635923

IUPAC(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
SMILESCC(=O)C1CCC2C3C[C@H]4C5=CC(=O)CC[C@]5(CS4=O)C3CC[C@]12C
InChIInChI=1S/C21H28O3S/c1-12(22)15-3-4-16-14-10-19-18-9-13(23)5-8-21(18,11-25(19)24)17(14)6-7-20(15,16)2/h9,14-17,19H,3-8,10-11H2,1-2H3/t14?,15?,16?,17?,19-,20+,21-,25?/m0/s1
InChIKeyPNUIGKBTSNSZFK-LSJOKZGUSA-N
MW360.52 g/mol
LogP3.44
Rot. Bonds1

About (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

(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 (PubChem CID 58635923) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58635923
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name(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
SMILESCC(=O)C1CCC2C3C[C@H]4C5=CC(=O)CC[C@]5(CS4=O)C3CC[C@]12C
InChIInChI=1S/C21H28O3S/c1-12(22)15-3-4-16-14-10-19-18-9-13(23)5-8-21(18,11-25(19)24)17(14)6-7-20(15,16)2/h9,14-17,19H,3-8,10-11H2,1-2H3/t14?,15?,16?,17?,19-,20+,21-,25?/m0/s1
InChIKeyPNUIGKBTSNSZFK-LSJOKZGUSA-N
XLogP3.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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-19,19-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
(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
(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125035519
(6R,8R,9R,10R,13R,14R,17R)-17-acetyl-6-fluoro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124936531
17-acetyl-6-chloro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 53461852
17-acetyl-10,13-dimethyl-6-sulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 23579367
[(6S,8R,9R,10R,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 124921336
(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10313695
4-[[(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoic acid
CID 6452296
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C1CCC2C3C[C@H]4C5=CC(=O)CC[C@]5(CS4=O)C3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is PNUIGKBTSNSZFK-LSJOKZGUSA-N. The full InChI is InChI=1S/C21H28O3S/c1-12(22)15-3-4-16-14-10-19-18-9-13(23)5-8-21(18,11-25(19)24)17(14)6-7-20(15,16)2/h9,14-17,19H,3-8,10-11H2,1-2H3/t14?,15?,16?,17?,19-,20+,21-,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.52 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58635923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).