(14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione

C25H27NO2S — CID 15765776

IUPAC(14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione
SMILESC[C@]12CCC(=O)C3=C1C(=Nc1ccccc1S3)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H27NO2S/c1-24-11-9-16-14(15(24)7-8-21(24)28)13-18-22-23(19(27)10-12-25(16,22)2)29-20-6-4-3-5-17(20)26-18/h3-6,14-16H,7-13H2,1-2H3/t14-,15-,16-,24-,25+/m0/s1
InChIKeyLTWVHACDHFDERV-FYOKWZSWSA-N
MW405.56 g/mol
LogP5.90
Rot. Bonds

About (14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione

(14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione (PubChem CID 15765776) has the molecular formula C25H27NO2S and a molecular weight of 405.56 g/mol. Its IUPAC name is (14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione.

Molecular Properties

Compound Name(14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione
PubChem CID15765776
Molecular FormulaC25H27NO2S
Molecular Weight405.56 g/mol
Exact Mass405.18
IUPAC Name(14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione
SMILESC[C@]12CCC(=O)C3=C1C(=Nc1ccccc1S3)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H27NO2S/c1-24-11-9-16-14(15(24)7-8-21(24)28)13-18-22-23(19(27)10-12-25(16,22)2)29-20-6-4-3-5-17(20)26-18/h3-6,14-16H,7-13H2,1-2H3/t14-,15-,16-,24-,25+/m0/s1
InChIKeyLTWVHACDHFDERV-FYOKWZSWSA-N
XLogP5.90
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione?
The IUPAC name of (14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione (CID 15765776) is (14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione.
What is the SMILES notation for (14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione?
The canonical SMILES for (14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione is C[C@]12CCC(=O)C3=C1C(=Nc1ccccc1S3)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione?
The InChIKey is LTWVHACDHFDERV-FYOKWZSWSA-N. The full InChI is InChI=1S/C25H27NO2S/c1-24-11-9-16-14(15(24)7-8-21(24)28)13-18-22-23(19(27)10-12-25(16,22)2)29-20-6-4-3-5-17(20)26-18/h3-6,14-16H,7-13H2,1-2H3/t14-,15-,16-,24-,25+/m0/s1.
What are the key properties of (14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione?
(14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione has a molecular weight of 405.56 g/mol, XLogP of 5.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione is sourced from PubChem (CID 15765776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).