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

C36H64O5S — CID 143597238

IUPAC[(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol
SMILESCC.CC.CCOC(C)CCO.Cc1cc(OC(=O)CSCCO)cc2c1[C@@]1(C)CCC3C(C)(C)CCCC3(C)C1C2
InChIInChI=1S/C26H38O3S.C6H14O2.2C2H6/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;1-3-8-6(2)4-5-7;2*1-2/h13-14,20-21,27H,6-12,15-16H2,1-5H3;6-7H,3-5H2,1-2H3;2*1-2H3/t20?,21?,25?,26-;;;/m0.../s1
InChIKeyFFQOYVCGJIGZNQ-PEKVFGHUSA-N
MW608.97 g/mol
LogP8.53
Rot. Bonds9

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

[(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol (PubChem CID 143597238) has the molecular formula C36H64O5S and a molecular weight of 608.97 g/mol. Its IUPAC name is [(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol.

Molecular Properties

Compound Name[(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol
PubChem CID143597238
Molecular FormulaC36H64O5S
Molecular Weight608.97 g/mol
Exact Mass608.45
IUPAC Name[(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol
SMILESCC.CC.CCOC(C)CCO.Cc1cc(OC(=O)CSCCO)cc2c1[C@@]1(C)CCC3C(C)(C)CCCC3(C)C1C2
InChIInChI=1S/C26H38O3S.C6H14O2.2C2H6/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;1-3-8-6(2)4-5-7;2*1-2/h13-14,20-21,27H,6-12,15-16H2,1-5H3;6-7H,3-5H2,1-2H3;2*1-2H3/t20?,21?,25?,26-;;;/m0.../s1
InChIKeyFFQOYVCGJIGZNQ-PEKVFGHUSA-N
XLogP8.53
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.97
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol?
The IUPAC name of [(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol (CID 143597238) is [(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol.
What is the SMILES notation for [(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol?
The canonical SMILES for [(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol is CC.CC.CCOC(C)CCO.Cc1cc(OC(=O)CSCCO)cc2c1[C@@]1(C)CCC3C(C)(C)CCCC3(C)C1C2.
What is the InChIKey of [(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol?
The InChIKey is FFQOYVCGJIGZNQ-PEKVFGHUSA-N. The full InChI is InChI=1S/C26H38O3S.C6H14O2.2C2H6/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;1-3-8-6(2)4-5-7;2*1-2/h13-14,20-21,27H,6-12,15-16H2,1-5H3;6-7H,3-5H2,1-2H3;2*1-2H3/t20?,21?,25?,26-;;;/m0.../s1.
What are the key properties of [(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol?
[(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol has a molecular weight of 608.97 g/mol, XLogP of 8.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol is sourced from PubChem (CID 143597238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).