(2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine

C57H61NO4S — CID 90337891

About (2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine

(2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine (PubChem CID 90337891) has the molecular formula C57H61NO4S and a molecular weight of 856.18 g/mol. Its IUPAC name is (2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine.

Molecular Properties

• Compound Name: (2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine
• PubChem CID: 90337891
• Molecular Formula: C57H61NO4S
• Molecular Weight: 856.18 g/mol
• Exact Mass: 855.43
• IUPAC Name: (2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine
• SMILES: CCC1(CC)CCC2(CC1)c1ccccc1-c1c2c2c(c3cc(OC)c(Sc4c(C)cccc4C)cc13)OC(c1ccc(OC)cc1)(c1ccc(N3C[C@@H](C)O[C@@H](C)C3)cc1)C=C2
• InChI: InChI=1S/C57H61NO4S/c1-9-55(10-2)28-30-56(31-29-55)48-17-12-11-16-44(48)51-46-33-50(63-54-36(3)14-13-15-37(54)4)49(60-8)32-47(46)53-45(52(51)56)26-27-57(62-53,41-20-24-43(59-7)25-21-41)40-18-22-42(23-19-40)58-34-38(5)61-39(6)35-58/h11-27,32-33,38-39H,9-10,28-31,34-35H2,1-8H3/t38-,39+,57?
• InChIKey: OJAJYBDHFAYACM-XWXRRGIBSA-N
• XLogP: 14.23
• TPSA: 40.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.18
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine?

The IUPAC name of (2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine (CID 90337891) is (2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine.

What is the SMILES notation for (2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine?

The canonical SMILES for (2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine is CCC1(CC)CCC2(CC1)c1ccccc1-c1c2c2c(c3cc(OC)c(Sc4c(C)cccc4C)cc13)OC(c1ccc(OC)cc1)(c1ccc(N3C[C@@H](C)O[C@@H](C)C3)cc1)C=C2.

What is the InChIKey of (2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine?

The InChIKey is OJAJYBDHFAYACM-XWXRRGIBSA-N. The full InChI is InChI=1S/C57H61NO4S/c1-9-55(10-2)28-30-56(31-29-55)48-17-12-11-16-44(48)51-46-33-50(63-54-36(3)14-13-15-37(54)4)49(60-8)32-47(46)53-45(52(51)56)26-27-57(62-53,41-20-24-43(59-7)25-21-41)40-18-22-42(23-19-40)58-34-38(5)61-39(6)35-58/h11-27,32-33,38-39H,9-10,28-31,34-35H2,1-8H3/t38-,39+,57?.

What are the key properties of (2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine?

(2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine has a molecular weight of 856.18 g/mol, XLogP of 14.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[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]phenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 90337891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).