4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine

C56H59NO4S — CID 90337917

IUPAC4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine
SMILESCCCC1(CCC)CCC2(CC1)c1ccccc1-c1c2c2c(c3cc(N4CCOCC4)c(Sc4ccccc4C)cc13)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C2
InChIInChI=1S/C56H59NO4S/c1-6-25-54(26-7-2)28-30-55(31-29-54)47-14-10-9-13-43(47)51-45-37-50(62-49-15-11-8-12-38(49)3)48(57-32-34-60-35-33-57)36-46(45)53-44(52(51)55)24-27-56(61-53,39-16-20-41(58-4)21-17-39)40-18-22-42(59-5)23-19-40/h8-24,27,36-37H,6-7,25-26,28-35H2,1-5H3
InChIKeySHLDIRUUMKIBMA-UHFFFAOYSA-N
MW842.16 g/mol
LogP13.93
Rot. Bonds11

About 4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine

4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine (PubChem CID 90337917) has the molecular formula C56H59NO4S and a molecular weight of 842.16 g/mol. Its IUPAC name is 4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine.

Molecular Properties

Compound Name4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine
PubChem CID90337917
Molecular FormulaC56H59NO4S
Molecular Weight842.16 g/mol
Exact Mass841.42
IUPAC Name4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine
SMILESCCCC1(CCC)CCC2(CC1)c1ccccc1-c1c2c2c(c3cc(N4CCOCC4)c(Sc4ccccc4C)cc13)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C2
InChIInChI=1S/C56H59NO4S/c1-6-25-54(26-7-2)28-30-55(31-29-54)47-14-10-9-13-43(47)51-45-37-50(62-49-15-11-8-12-38(49)3)48(57-32-34-60-35-33-57)36-46(45)53-44(52(51)55)24-27-56(61-53,39-16-20-41(58-4)21-17-39)40-18-22-42(59-5)23-19-40/h8-24,27,36-37H,6-7,25-26,28-35H2,1-5H3
InChIKeySHLDIRUUMKIBMA-UHFFFAOYSA-N
XLogP13.93
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.16
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine?
The IUPAC name of 4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine (CID 90337917) is 4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine.
What is the SMILES notation for 4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine?
The canonical SMILES for 4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine is CCCC1(CCC)CCC2(CC1)c1ccccc1-c1c2c2c(c3cc(N4CCOCC4)c(Sc4ccccc4C)cc13)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C2.
What is the InChIKey of 4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine?
The InChIKey is SHLDIRUUMKIBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59NO4S/c1-6-25-54(26-7-2)28-30-55(31-29-54)47-14-10-9-13-43(47)51-45-37-50(62-49-15-11-8-12-38(49)3)48(57-32-34-60-35-33-57)36-46(45)53-44(52(51)55)24-27-56(61-53,39-16-20-41(58-4)21-17-39)40-18-22-42(59-5)23-19-40/h8-24,27,36-37H,6-7,25-26,28-35H2,1-5H3.
What are the key properties of 4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine?
4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine has a molecular weight of 842.16 g/mol, XLogP of 13.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[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]-10-yl]morpholine is sourced from PubChem (CID 90337917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).