(10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol

C21H27NO2S — CID 72700314

IUPAC(10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol
SMILESCOc1c(O)ccc2c1CN1CCc3sc(CC(C)(C)C)cc3[C@@H]1C2
InChIInChI=1S/C21H27NO2S/c1-21(2,3)11-14-10-15-17-9-13-5-6-18(23)20(24-4)16(13)12-22(17)8-7-19(15)25-14/h5-6,10,17,23H,7-9,11-12H2,1-4H3/t17-/m0/s1
InChIKeyZGGMZRTUJFJHED-KRWDZBQOSA-N
MW357.52 g/mol
LogP4.71
Rot. Bonds2

About (10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol

(10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol (PubChem CID 72700314) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol.

Molecular Properties

Compound Name(10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol
PubChem CID72700314
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol
SMILESCOc1c(O)ccc2c1CN1CCc3sc(CC(C)(C)C)cc3[C@@H]1C2
InChIInChI=1S/C21H27NO2S/c1-21(2,3)11-14-10-15-17-9-13-5-6-18(23)20(24-4)16(13)12-22(17)8-7-19(15)25-14/h5-6,10,17,23H,7-9,11-12H2,1-4H3/t17-/m0/s1
InChIKeyZGGMZRTUJFJHED-KRWDZBQOSA-N
XLogP4.71
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol with MolForge

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Related Compounds

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CID 72699812
CID 72699813
CID 72699813
CID 72699815
CID 72699815
CID 72699816
CID 72699816
CID 72699817
CID 72699817
CID 72699818
CID 72699818
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CID 117949627
CID 117949627

Frequently Asked Questions

What is the IUPAC name of (10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol?
The IUPAC name of (10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol (CID 72700314) is (10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol.
What is the SMILES notation for (10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol?
The canonical SMILES for (10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol is COc1c(O)ccc2c1CN1CCc3sc(CC(C)(C)C)cc3[C@@H]1C2.
What is the InChIKey of (10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol?
The InChIKey is ZGGMZRTUJFJHED-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-21(2,3)11-14-10-15-17-9-13-5-6-18(23)20(24-4)16(13)12-22(17)8-7-19(15)25-14/h5-6,10,17,23H,7-9,11-12H2,1-4H3/t17-/m0/s1.
What are the key properties of (10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol?
(10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol has a molecular weight of 357.52 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol is sourced from PubChem (CID 72700314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).