2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol

C51H50O5S — CID 164811283

About 2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol

2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol (PubChem CID 164811283) has the molecular formula C51H50O5S and a molecular weight of 775.02 g/mol. Its IUPAC name is 2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol
• PubChem CID: 164811283
• Molecular Formula: C51H50O5S
• Molecular Weight: 775.02 g/mol
• Exact Mass: 774.34
• IUPAC Name: 2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol
• SMILES: CCC1(CC)CCC2(CC1)c1ccccc1-c1c2c2c(c3cc(Sc4ccccc4)c(OC)cc13)OC(c1ccc(OC)cc1)(c1ccc(OCCO)cc1)C=C2
• InChI: InChI=1S/C51H50O5S/c1-5-49(6-2)26-28-50(29-27-49)43-15-11-10-14-39(43)46-41-32-44(54-4)45(57-38-12-8-7-9-13-38)33-42(41)48-40(47(46)50)24-25-51(56-48,34-16-20-36(53-3)21-17-34)35-18-22-37(23-19-35)55-31-30-52/h7-25,32-33,52H,5-6,26-31H2,1-4H3
• InChIKey: FJTLZGWCMMNHLC-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.02
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol?

The IUPAC name of 2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol (CID 164811283) is 2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol.

What is the SMILES notation for 2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol?

The canonical SMILES for 2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol is CCC1(CC)CCC2(CC1)c1ccccc1-c1c2c2c(c3cc(Sc4ccccc4)c(OC)cc13)OC(c1ccc(OC)cc1)(c1ccc(OCCO)cc1)C=C2.

What is the InChIKey of 2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol?

The InChIKey is FJTLZGWCMMNHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50O5S/c1-5-49(6-2)26-28-50(29-27-49)43-15-11-10-14-39(43)46-41-32-44(54-4)45(57-38-12-8-7-9-13-38)33-42(41)48-40(47(46)50)24-25-51(56-48,34-16-20-36(53-3)21-17-34)35-18-22-37(23-19-35)55-31-30-52/h7-25,32-33,52H,5-6,26-31H2,1-4H3.

What are the key properties of 2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol?

2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol has a molecular weight of 775.02 g/mol, XLogP of 12.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol is sourced from PubChem (CID 164811283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).