(2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one

C19H23NO4S — CID 127051960

IUPAC(2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one
SMILESC[C@]12CC[C@@H]3c4cc5c(cc4CC[C@H]3[C@@H]1CCC2=O)OS(=O)(=O)NC5
InChIInChI=1S/C19H23NO4S/c1-19-7-6-13-14(16(19)4-5-18(19)21)3-2-11-9-17-12(8-15(11)13)10-20-25(22,23)24-17/h8-9,13-14,16,20H,2-7,10H2,1H3/t13-,14+,16-,19-/m0/s1
InChIKeyWFSOIHAJOWRQOZ-MVWRLGRASA-N
MW361.46 g/mol
LogP2.84
Rot. Bonds

About (2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one

(2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one (PubChem CID 127051960) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is (2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one.

Molecular Properties

Compound Name(2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one
PubChem CID127051960
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name(2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one
SMILESC[C@]12CC[C@@H]3c4cc5c(cc4CC[C@H]3[C@@H]1CCC2=O)OS(=O)(=O)NC5
InChIInChI=1S/C19H23NO4S/c1-19-7-6-13-14(16(19)4-5-18(19)21)3-2-11-9-17-12(8-15(11)13)10-20-25(22,23)24-17/h8-9,13-14,16,20H,2-7,10H2,1H3/t13-,14+,16-,19-/m0/s1
InChIKeyWFSOIHAJOWRQOZ-MVWRLGRASA-N
XLogP2.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one with MolForge

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Related Compounds

(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22809806
18-methyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one
CID 11185480
(8R,9S,13S,14S)-3-(dideuteriomethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166444892
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90272038
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione
CID 102095759
(8R,9S,13S,14S)-2-dimethylarsanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87793404
2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]propanal
CID 10913931
(8R,9S,13S,14R)-3-(hydroxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 129437989
(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 18641944

Frequently Asked Questions

What is the IUPAC name of (2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one?
The IUPAC name of (2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one (CID 127051960) is (2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one.
What is the SMILES notation for (2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one?
The canonical SMILES for (2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one is C[C@]12CC[C@@H]3c4cc5c(cc4CC[C@H]3[C@@H]1CCC2=O)OS(=O)(=O)NC5.
What is the InChIKey of (2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one?
The InChIKey is WFSOIHAJOWRQOZ-MVWRLGRASA-N. The full InChI is InChI=1S/C19H23NO4S/c1-19-7-6-13-14(16(19)4-5-18(19)21)3-2-11-9-17-12(8-15(11)13)10-20-25(22,23)24-17/h8-9,13-14,16,20H,2-7,10H2,1H3/t13-,14+,16-,19-/m0/s1.
What are the key properties of (2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one?
(2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one has a molecular weight of 361.46 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one is sourced from PubChem (CID 127051960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).