(1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol

C18H21NO2S — CID 10519435

IUPAC(1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
SMILESCC(C)c1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIInChI=1S/C18H21NO2S/c1-9(2)16-7-12-17(22-16)8-19-13-4-3-10-5-14(20)15(21)6-11(10)18(12)13/h5-7,9,13,18-21H,3-4,8H2,1-2H3/t13-,18+/m0/s1
InChIKeyXCVRPMHYLBIKRT-SCLBCKFNSA-N
MW315.44 g/mol
LogP3.83
Rot. Bonds1

About (1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol

(1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol (PubChem CID 10519435) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol.

Molecular Properties

Compound Name(1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
PubChem CID10519435
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
SMILESCC(C)c1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIInChI=1S/C18H21NO2S/c1-9(2)16-7-12-17(22-16)8-19-13-4-3-10-5-14(20)15(21)6-11(10)18(12)13/h5-7,9,13,18-21H,3-4,8H2,1-2H3/t13-,18+/m0/s1
InChIKeyXCVRPMHYLBIKRT-SCLBCKFNSA-N
XLogP3.83
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
The IUPAC name of (1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol (CID 10519435) is (1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol.
What is the SMILES notation for (1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
The canonical SMILES for (1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol is CC(C)c1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21.
What is the InChIKey of (1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
The InChIKey is XCVRPMHYLBIKRT-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-9(2)16-7-12-17(22-16)8-19-13-4-3-10-5-14(20)15(21)6-11(10)18(12)13/h5-7,9,13,18-21H,3-4,8H2,1-2H3/t13-,18+/m0/s1.
What are the key properties of (1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
(1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol has a molecular weight of 315.44 g/mol, XLogP of 3.83, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol is sourced from PubChem (CID 10519435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).