(1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban

C34H32N2O5S3 — CID 11734917

IUPAC(1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban
SMILESCOc1ccc2c(c1)C(SS(=O)(=O)c1ccc(C)cc1)[C@H]1c3c(c4ccccc4n3S(=O)(=O)c3ccc(C)cc3)CCN1C2
InChIInChI=1S/C34H32N2O5S3/c1-22-8-14-26(15-9-22)43(37,38)36-31-7-5-4-6-28(31)29-18-19-35-21-24-12-13-25(41-3)20-30(24)34(33(35)32(29)36)42-44(39,40)27-16-10-23(2)11-17-27/h4-17,20,33-34H,18-19,21H2,1-3H3/t33-,34?/m1/s1
InChIKeyUDIMDCGTCGASOP-BONSOQDYSA-N
MW644.84 g/mol
LogP6.78
Rot. Bonds6

About (1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban

(1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban (PubChem CID 11734917) has the molecular formula C34H32N2O5S3 and a molecular weight of 644.84 g/mol. Its IUPAC name is (1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban.

Molecular Properties

Compound Name(1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban
PubChem CID11734917
Molecular FormulaC34H32N2O5S3
Molecular Weight644.84 g/mol
Exact Mass644.15
IUPAC Name(1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban
SMILESCOc1ccc2c(c1)C(SS(=O)(=O)c1ccc(C)cc1)[C@H]1c3c(c4ccccc4n3S(=O)(=O)c3ccc(C)cc3)CCN1C2
InChIInChI=1S/C34H32N2O5S3/c1-22-8-14-26(15-9-22)43(37,38)36-31-7-5-4-6-28(31)29-18-19-35-21-24-12-13-25(41-3)20-30(24)34(33(35)32(29)36)42-44(39,40)27-16-10-23(2)11-17-27/h4-17,20,33-34H,18-19,21H2,1-3H3/t33-,34?/m1/s1
InChIKeyUDIMDCGTCGASOP-BONSOQDYSA-N
XLogP6.78
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 11418003
(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 71431392
methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate
CID 102277029
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 102365958
3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one
CID 101428295
(1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban
CID 11012165
3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
CID 59364327
(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289714
4-methyl-3-(4-methylphenyl)sulfonyl-1,2-dihydropyrrolo[2,3-b]indole
CID 134957407
2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 15953557
2,4-bis(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylindole
CID 102128726

Frequently Asked Questions

What is the IUPAC name of (1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban?
The IUPAC name of (1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban (CID 11734917) is (1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban.
What is the SMILES notation for (1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban?
The canonical SMILES for (1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban is COc1ccc2c(c1)C(SS(=O)(=O)c1ccc(C)cc1)[C@H]1c3c(c4ccccc4n3S(=O)(=O)c3ccc(C)cc3)CCN1C2.
What is the InChIKey of (1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban?
The InChIKey is UDIMDCGTCGASOP-BONSOQDYSA-N. The full InChI is InChI=1S/C34H32N2O5S3/c1-22-8-14-26(15-9-22)43(37,38)36-31-7-5-4-6-28(31)29-18-19-35-21-24-12-13-25(41-3)20-30(24)34(33(35)32(29)36)42-44(39,40)27-16-10-23(2)11-17-27/h4-17,20,33-34H,18-19,21H2,1-3H3/t33-,34?/m1/s1.
What are the key properties of (1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban?
(1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban has a molecular weight of 644.84 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban is sourced from PubChem (CID 11734917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).