ethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate

C23H27NO5S — CID 52918378

IUPACethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC[C@H]2[C@@H]3CCc4cc5c(cc4[C@H]3CC[C@]12C)C=NS(=O)(=O)O5
InChIInChI=1S/C23H27NO5S/c1-3-28-22(25)12-16-5-7-20-18-6-4-14-11-21-15(13-24-30(26,27)29-21)10-19(14)17(18)8-9-23(16,20)2/h10-13,17-18,20H,3-9H2,1-2H3/b16-12+/t17-,18+,20-,23+/m0/s1
InChIKeyAKOUAESWGPPNMB-LEPGTICASA-N
MW429.54 g/mol
LogP4.09
Rot. Bonds2

About ethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate

ethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate (PubChem CID 52918378) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is ethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate
PubChem CID52918378
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Nameethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC[C@H]2[C@@H]3CCc4cc5c(cc4[C@H]3CC[C@]12C)C=NS(=O)(=O)O5
InChIInChI=1S/C23H27NO5S/c1-3-28-22(25)12-16-5-7-20-18-6-4-14-11-21-15(13-24-30(26,27)29-21)10-19(14)17(18)8-9-23(16,20)2/h10-13,17-18,20H,3-9H2,1-2H3/b16-12+/t17-,18+,20-,23+/m0/s1
InChIKeyAKOUAESWGPPNMB-LEPGTICASA-N
XLogP4.09
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate with MolForge

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Related Compounds

(2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide
CID 101220605
(5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide
CID 171989366
ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 11279675
ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 18346599
(5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone
CID 163929914
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737
(8S,9S,13S,14S)-2-ethyl-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 69274004
(8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 68904145
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate
CID 91339954
(13S,17E)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 58636481

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate (CID 52918378) is ethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate is CCOC(=O)/C=C1\CC[C@H]2[C@@H]3CCc4cc5c(cc4[C@H]3CC[C@]12C)C=NS(=O)(=O)O5.
What is the InChIKey of ethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate?
The InChIKey is AKOUAESWGPPNMB-LEPGTICASA-N. The full InChI is InChI=1S/C23H27NO5S/c1-3-28-22(25)12-16-5-7-20-18-6-4-14-11-21-15(13-24-30(26,27)29-21)10-19(14)17(18)8-9-23(16,20)2/h10-13,17-18,20H,3-9H2,1-2H3/b16-12+/t17-,18+,20-,23+/m0/s1.
What are the key properties of ethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate?
ethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate has a molecular weight of 429.54 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(2S,5S,9S,10S)-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),18-tetraen-6-ylidene]acetate is sourced from PubChem (CID 52918378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).