11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione

C27H27N3O5S — CID 170063836

IUPAC11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2C3=C(C=CCC3)CSc3ccccc32)C2CC3(CCN12)OCCO3
InChIInChI=1S/C27H27N3O5S/c31-20-9-11-29-24(25(20)32)26(33)28-12-10-27(34-13-14-35-27)15-22(28)30(29)23-18-6-2-1-5-17(18)16-36-21-8-4-3-7-19(21)23/h1,3-5,7-9,11,22-23,32H,2,6,10,12-16H2/t22?,23-/m0/s1
InChIKeyCNESMTZOEXLJAH-WCSIJFPASA-N
MW505.60 g/mol
LogP3.30
Rot. Bonds1

About 11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione

11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione (PubChem CID 170063836) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione.

Molecular Properties

Compound Name11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione
PubChem CID170063836
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2C3=C(C=CCC3)CSc3ccccc32)C2CC3(CCN12)OCCO3
InChIInChI=1S/C27H27N3O5S/c31-20-9-11-29-24(25(20)32)26(33)28-12-10-27(34-13-14-35-27)15-22(28)30(29)23-18-6-2-1-5-17(18)16-36-21-8-4-3-7-19(21)23/h1,3-5,7-9,11,22-23,32H,2,6,10,12-16H2/t22?,23-/m0/s1
InChIKeyCNESMTZOEXLJAH-WCSIJFPASA-N
XLogP3.30
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione?
The IUPAC name of 11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione (CID 170063836) is 11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione.
What is the SMILES notation for 11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione?
The canonical SMILES for 11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@H]2C3=C(C=CCC3)CSc3ccccc32)C2CC3(CCN12)OCCO3.
What is the InChIKey of 11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione?
The InChIKey is CNESMTZOEXLJAH-WCSIJFPASA-N. The full InChI is InChI=1S/C27H27N3O5S/c31-20-9-11-29-24(25(20)32)26(33)28-12-10-27(34-13-14-35-27)15-22(28)30(29)23-18-6-2-1-5-17(18)16-36-21-8-4-3-7-19(21)23/h1,3-5,7-9,11,22-23,32H,2,6,10,12-16H2/t22?,23-/m0/s1.
What are the key properties of 11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione?
11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione has a molecular weight of 505.60 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione is sourced from PubChem (CID 170063836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).