(1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol

C16H17NOS — CID 172506214

IUPAC(1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESOc1ccc2sc3c(c2c1)CCN1C[C@H]2C[C@@H]3[C@@H]1C2
InChIInChI=1S/C16H17NOS/c18-10-1-2-15-12(7-10)11-3-4-17-8-9-5-13(14(17)6-9)16(11)19-15/h1-2,7,9,13-14,18H,3-6,8H2/t9-,13+,14-/m0/s1
InChIKeyQJDNBUJZGBMZHE-FZZIBODNSA-N
MW271.38 g/mol
LogP3.34
Rot. Bonds

About (1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol

(1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol (PubChem CID 172506214) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is (1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol.

Molecular Properties

Compound Name(1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
PubChem CID172506214
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC Name(1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESOc1ccc2sc3c(c2c1)CCN1C[C@H]2C[C@@H]3[C@@H]1C2
InChIInChI=1S/C16H17NOS/c18-10-1-2-15-12(7-10)11-3-4-17-8-9-5-13(14(17)6-9)16(11)19-15/h1-2,7,9,13-14,18H,3-6,8H2/t9-,13+,14-/m0/s1
InChIKeyQJDNBUJZGBMZHE-FZZIBODNSA-N
XLogP3.34
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol?
The IUPAC name of (1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol (CID 172506214) is (1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol.
What is the SMILES notation for (1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol?
The canonical SMILES for (1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol is Oc1ccc2sc3c(c2c1)CCN1C[C@H]2C[C@@H]3[C@@H]1C2.
What is the InChIKey of (1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol?
The InChIKey is QJDNBUJZGBMZHE-FZZIBODNSA-N. The full InChI is InChI=1S/C16H17NOS/c18-10-1-2-15-12(7-10)11-3-4-17-8-9-5-13(14(17)6-9)16(11)19-15/h1-2,7,9,13-14,18H,3-6,8H2/t9-,13+,14-/m0/s1.
What are the key properties of (1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol?
(1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol has a molecular weight of 271.38 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol is sourced from PubChem (CID 172506214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).