5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene

C38H42O5S — CID 164670875

IUPAC5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene
SMILESCOc1ccc2c(c1)CCc1ccc(c(S(=O)c3ccc(C)cc3)c1)Oc1cc(ccc1OC)CCC1CCC2C(OC)C1
InChIInChI=1S/C38H42O5S/c1-25-5-15-31(16-6-25)44(39)38-23-28-9-13-29-24-30(40-2)14-18-32(29)33-17-10-26(21-36(33)42-4)7-8-27-11-19-34(41-3)37(22-27)43-35(38)20-12-28/h5-6,11-12,14-16,18-20,22-24,26,33,36H,7-10,13,17,21H2,1-4H3
InChIKeyUMJRDNYQXAKRMJ-UHFFFAOYSA-N
MW610.82 g/mol
LogP8.60
Rot. Bonds5

About 5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene

5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene (PubChem CID 164670875) has the molecular formula C38H42O5S and a molecular weight of 610.82 g/mol. Its IUPAC name is 5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene.

Molecular Properties

Compound Name5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene
PubChem CID164670875
Molecular FormulaC38H42O5S
Molecular Weight610.82 g/mol
Exact Mass610.28
IUPAC Name5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene
SMILESCOc1ccc2c(c1)CCc1ccc(c(S(=O)c3ccc(C)cc3)c1)Oc1cc(ccc1OC)CCC1CCC2C(OC)C1
InChIInChI=1S/C38H42O5S/c1-25-5-15-31(16-6-25)44(39)38-23-28-9-13-29-24-30(40-2)14-18-32(29)33-17-10-26(21-36(33)42-4)7-8-27-11-19-34(41-3)37(22-27)43-35(38)20-12-28/h5-6,11-12,14-16,18-20,22-24,26,33,36H,7-10,13,17,21H2,1-4H3
InChIKeyUMJRDNYQXAKRMJ-UHFFFAOYSA-N
XLogP8.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.82
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene with MolForge

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Related Compounds

5-[2-[4-[2-[2-[4-Fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol
CID 164670874
2-[5-[2-[3-(Benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene
CID 135027034
3-[2-[3-(Benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene
CID 135027035
(1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139047862
(1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene
CID 139095784
(1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene
CID 139095785
(1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran
CID 139095788
[(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-lambda4-sulfane
CID 164670691
(1R)-1-cyclohexyl-5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-indene
CID 168328365
(1S,9S,17R)-13,14-dimethoxy-17-(4-methylphenyl)sulfonyl-8-oxatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene
CID 168329587
(5S,6S,9R)-2,3-dimethoxy-6-(4-methylphenyl)sulfonyl-5-naphthalen-2-yl-9-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 168341336
5-[2-[4-[2-[2-[4-Fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxyphenyl]ethyl]-2-methoxyphenol
CID 56838725

Frequently Asked Questions

What is the IUPAC name of 5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene?
The IUPAC name of 5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene (CID 164670875) is 5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene.
What is the SMILES notation for 5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene?
The canonical SMILES for 5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene is COc1ccc2c(c1)CCc1ccc(c(S(=O)c3ccc(C)cc3)c1)Oc1cc(ccc1OC)CCC1CCC2C(OC)C1.
What is the InChIKey of 5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene?
The InChIKey is UMJRDNYQXAKRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O5S/c1-25-5-15-31(16-6-25)44(39)38-23-28-9-13-29-24-30(40-2)14-18-32(29)33-17-10-26(21-36(33)42-4)7-8-27-11-19-34(41-3)37(22-27)43-35(38)20-12-28/h5-6,11-12,14-16,18-20,22-24,26,33,36H,7-10,13,17,21H2,1-4H3.
What are the key properties of 5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene?
5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene has a molecular weight of 610.82 g/mol, XLogP of 8.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,16,24-trimethoxy-12-(4-methylphenyl)sulfinyl-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaene is sourced from PubChem (CID 164670875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).