[(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate

C20H21NO5S — CID 11003593

IUPAC[(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate
SMILESCSC1=C2CCC[C@@H](OC(C)=O)[C@]23c2cc4c(cc2CCN3C1=O)OCO4
InChIInChI=1S/C20H21NO5S/c1-11(22)26-17-5-3-4-13-18(27-2)19(23)21-7-6-12-8-15-16(25-10-24-15)9-14(12)20(13,17)21/h8-9,17H,3-7,10H2,1-2H3/t17-,20-/m1/s1
InChIKeyKMEWPGLJWVJTJI-YLJYHZDGSA-N
MW387.46 g/mol
LogP2.74
Rot. Bonds2

About [(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate

[(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate (PubChem CID 11003593) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate.

Molecular Properties

Compound Name[(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate
PubChem CID11003593
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate
SMILESCSC1=C2CCC[C@@H](OC(C)=O)[C@]23c2cc4c(cc2CCN3C1=O)OCO4
InChIInChI=1S/C20H21NO5S/c1-11(22)26-17-5-3-4-13-18(27-2)19(23)21-7-6-12-8-15-16(25-10-24-15)9-14(12)20(13,17)21/h8-9,17H,3-7,10H2,1-2H3/t17-,20-/m1/s1
InChIKeyKMEWPGLJWVJTJI-YLJYHZDGSA-N
XLogP2.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate with MolForge

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Related Compounds

(5R,8'R)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 10948569
(1S,16S)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 10957069
(1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 11748617
[(1S,13S,16S,17R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl] acetate
CID 52937386
1-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-14,21-dione
CID 15089360
(4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate
CID 629720
2,3-dihydroxy-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one
CID 14355598
12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one
CID 11278019
3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one
CID 605278
[(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate
CID 90662654
(1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 11731733
8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 14218066

Frequently Asked Questions

What is the IUPAC name of [(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate?
The IUPAC name of [(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate (CID 11003593) is [(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate.
What is the SMILES notation for [(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate?
The canonical SMILES for [(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate is CSC1=C2CCC[C@@H](OC(C)=O)[C@]23c2cc4c(cc2CCN3C1=O)OCO4.
What is the InChIKey of [(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate?
The InChIKey is KMEWPGLJWVJTJI-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-11(22)26-17-5-3-4-13-18(27-2)19(23)21-7-6-12-8-15-16(25-10-24-15)9-14(12)20(13,17)21/h8-9,17H,3-7,10H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of [(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate?
[(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate has a molecular weight of 387.46 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate is sourced from PubChem (CID 11003593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).