(4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate

C26H38O3S — CID 143597213

IUPAC(4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate
SMILESCc1cc(OC(=O)CSCCO)cc2c1C1(C)CCC3C(C)(C)CCCC3(C)C1C2
InChIInChI=1S/C26H38O3S/c1-17-13-19(29-22(28)16-30-12-11-27)14-18-15-21-25(4)9-6-8-24(2,3)20(25)7-10-26(21,5)23(17)18/h13-14,20-21,27H,6-12,15-16H2,1-5H3
InChIKeyYQMCPUHAWYUWMZ-UHFFFAOYSA-N
MW430.65 g/mol
LogP5.68
Rot. Bonds5

About (4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate

(4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate (PubChem CID 143597213) has the molecular formula C26H38O3S and a molecular weight of 430.65 g/mol. Its IUPAC name is (4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate.

Molecular Properties

Compound Name(4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate
PubChem CID143597213
Molecular FormulaC26H38O3S
Molecular Weight430.65 g/mol
Exact Mass430.25
IUPAC Name(4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate
SMILESCc1cc(OC(=O)CSCCO)cc2c1C1(C)CCC3C(C)(C)CCCC3(C)C1C2
InChIInChI=1S/C26H38O3S/c1-17-13-19(29-22(28)16-30-12-11-27)14-18-15-21-25(4)9-6-8-24(2,3)20(25)7-10-26(21,5)23(17)18/h13-14,20-21,27H,6-12,15-16H2,1-5H3
InChIKeyYQMCPUHAWYUWMZ-UHFFFAOYSA-N
XLogP5.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.65
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate?
The IUPAC name of (4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate (CID 143597213) is (4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate.
What is the SMILES notation for (4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate?
The canonical SMILES for (4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate is Cc1cc(OC(=O)CSCCO)cc2c1C1(C)CCC3C(C)(C)CCCC3(C)C1C2.
What is the InChIKey of (4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate?
The InChIKey is YQMCPUHAWYUWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O3S/c1-17-13-19(29-22(28)16-30-12-11-27)14-18-15-21-25(4)9-6-8-24(2,3)20(25)7-10-26(21,5)23(17)18/h13-14,20-21,27H,6-12,15-16H2,1-5H3.
What are the key properties of (4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate?
(4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate has a molecular weight of 430.65 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate is sourced from PubChem (CID 143597213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).