[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone

C26H27NO5S — CID 11059667

IUPAC[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)c1c4c(c5ccccc5c1O)O[C@H]1C=CC[C@@H]41)[C@H]3C2
InChIInChI=1S/C26H27NO5S/c1-25(2)14-10-11-26(25)13-33(30,31)27(19(26)12-14)24(29)21-20-17-8-5-9-18(17)32-23(20)16-7-4-3-6-15(16)22(21)28/h3-7,9,14,17-19,28H,8,10-13H2,1-2H3/t14-,17-,18+,19+,26-/m1/s1
InChIKeyCHVDZRRKSGYSIR-XYHCMFQOSA-N
MW465.57 g/mol
LogP4.33
Rot. Bonds1

About [(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone

[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone (PubChem CID 11059667) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is [(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone.

Molecular Properties

Compound Name[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone
PubChem CID11059667
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Name[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)c1c4c(c5ccccc5c1O)O[C@H]1C=CC[C@@H]41)[C@H]3C2
InChIInChI=1S/C26H27NO5S/c1-25(2)14-10-11-26(25)13-33(30,31)27(19(26)12-14)24(29)21-20-17-8-5-9-18(17)32-23(20)16-7-4-3-6-15(16)22(21)28/h3-7,9,14,17-19,28H,8,10-13H2,1-2H3/t14-,17-,18+,19+,26-/m1/s1
InChIKeyCHVDZRRKSGYSIR-XYHCMFQOSA-N
XLogP4.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone?
The IUPAC name of [(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone (CID 11059667) is [(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone.
What is the SMILES notation for [(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone?
The canonical SMILES for [(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)c1c4c(c5ccccc5c1O)O[C@H]1C=CC[C@@H]41)[C@H]3C2.
What is the InChIKey of [(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone?
The InChIKey is CHVDZRRKSGYSIR-XYHCMFQOSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-25(2)14-10-11-26(25)13-33(30,31)27(19(26)12-14)24(29)21-20-17-8-5-9-18(17)32-23(20)16-7-4-3-6-15(16)22(21)28/h3-7,9,14,17-19,28H,8,10-13H2,1-2H3/t14-,17-,18+,19+,26-/m1/s1.
What are the key properties of [(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone?
[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone has a molecular weight of 465.57 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone is sourced from PubChem (CID 11059667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).