[10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol)

C173H172O10S6 — CID 160641731

About [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol)

[10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol) (PubChem CID 160641731) has the molecular formula C173H172O10S6 and a molecular weight of 2603.67 g/mol. Its IUPAC name is [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol).

Molecular Properties

• Compound Name: [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol)
• PubChem CID: 160641731
• Molecular Formula: C173H172O10S6
• Molecular Weight: 2603.67 g/mol
• Exact Mass: 2601.13
• IUPAC Name: [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol)
• SMILES: COc1ccc(C2(c3ccc(C)cc3)C=Cc3c4c(c5cc(CS)c(OC)cc5c3O2)-c2ccccc2C4(C)C)cc1.COc1ccc(C2(c3ccc(C)cc3)C=Cc3c4c(c5cc(CS)c(OC)cc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.COc1ccc(C2(c3ccc(C)cc3)C=Cc3c4c(c5cc(CS)c(SC)cc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.COc1ccc(C2(c3ccc(C)cc3)C=Cc3c4c(c5cc(CS)c(SC)cc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
• InChI: InChI=1S/C45H46O3S.2C45H46O2S2.C38H34O3S/c1-28-12-14-30(15-13-28)45(31-16-18-32(46-6)19-17-31)21-20-34-40-39(35-22-29(24-49)38(47-7)23-36(35)41(34)48-45)33-10-8-9-11-37(33)44(40)26-42(2,3)25-43(4,5)27-44;2*1-28-12-14-30(15-13-28)45(31-16-18-32(46-6)19-17-31)21-20-34-40-39(35-22-29(24-48)38(49-7)23-36(35)41(34)47-45)33-10-8-9-11-37(33)44(40)26-42(2,3)25-43(4,5)27-44;1-23-10-12-25(13-11-23)38(26-14-16-27(39-4)17-15-26)19-18-29-35-34(28-8-6-7-9-32(28)37(35,2)3)30-20-24(22-42)33(40-5)21-31(30)36(29)41-38/h8-23,49H,24-27H2,1-7H3;2*8-23,48H,24-27H2,1-7H3;6-21,42H,22H2,1-5H3
• InChIKey: RJGNCRBFHLWCKT-UHFFFAOYSA-N
• XLogP: 45.02
• TPSA: 92.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2603.67
LogP ≤ 5	45.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol)?

The IUPAC name of [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol) (CID 160641731) is [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol).

What is the SMILES notation for [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol)?

The canonical SMILES for [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol) is COc1ccc(C2(c3ccc(C)cc3)C=Cc3c4c(c5cc(CS)c(OC)cc5c3O2)-c2ccccc2C4(C)C)cc1.COc1ccc(C2(c3ccc(C)cc3)C=Cc3c4c(c5cc(CS)c(OC)cc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.COc1ccc(C2(c3ccc(C)cc3)C=Cc3c4c(c5cc(CS)c(SC)cc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.COc1ccc(C2(c3ccc(C)cc3)C=Cc3c4c(c5cc(CS)c(SC)cc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.

What is the InChIKey of [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol)?

The InChIKey is RJGNCRBFHLWCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46O3S.2C45H46O2S2.C38H34O3S/c1-28-12-14-30(15-13-28)45(31-16-18-32(46-6)19-17-31)21-20-34-40-39(35-22-29(24-49)38(47-7)23-36(35)41(34)48-45)33-10-8-9-11-37(33)44(40)26-42(2,3)25-43(4,5)27-44;2*1-28-12-14-30(15-13-28)45(31-16-18-32(46-6)19-17-31)21-20-34-40-39(35-22-29(24-48)38(49-7)23-36(35)41(34)47-45)33-10-8-9-11-37(33)44(40)26-42(2,3)25-43(4,5)27-44;1-23-10-12-25(13-11-23)38(26-14-16-27(39-4)17-15-26)19-18-29-35-34(28-8-6-7-9-32(28)37(35,2)3)30-20-24(22-42)33(40-5)21-31(30)36(29)41-38/h8-23,49H,24-27H2,1-7H3;2*8-23,48H,24-27H2,1-7H3;6-21,42H,22H2,1-5H3.

What are the key properties of [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol)?

[10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol) has a molecular weight of 2603.67 g/mol, XLogP of 45.02, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanethiol;[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol;bis([5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-(4-methylphenyl)-10-methylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol) is sourced from PubChem (CID 160641731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).