(1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione

C32H30N2O6S2 — CID 11072096

IUPAC(1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2C(=O)[C@@]4(S(=O)(=O)c5ccccc5)CCC(=O)C[C@H]4C[C@H]32)cc1
InChIInChI=1S/C32H30N2O6S2/c1-21-11-13-25(14-12-21)42(39,40)34-28-10-6-5-9-26(28)27-16-18-33-29(30(27)34)20-22-19-23(35)15-17-32(22,31(33)36)41(37,38)24-7-3-2-4-8-24/h2-14,22,29H,15-20H2,1H3/t22-,29+,32+/m0/s1
InChIKeyGZEMTIHLKAKQDU-ASDROINTSA-N
MW602.73 g/mol
LogP4.60
Rot. Bonds4

About (1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione

(1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione (PubChem CID 11072096) has the molecular formula C32H30N2O6S2 and a molecular weight of 602.73 g/mol. Its IUPAC name is (1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione.

Molecular Properties

Compound Name(1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione
PubChem CID11072096
Molecular FormulaC32H30N2O6S2
Molecular Weight602.73 g/mol
Exact Mass602.15
IUPAC Name(1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2C(=O)[C@@]4(S(=O)(=O)c5ccccc5)CCC(=O)C[C@H]4C[C@H]32)cc1
InChIInChI=1S/C32H30N2O6S2/c1-21-11-13-25(14-12-21)42(39,40)34-28-10-6-5-9-26(28)27-16-18-33-29(30(27)34)20-22-19-23(35)15-17-32(22,31(33)36)41(37,38)24-7-3-2-4-8-24/h2-14,22,29H,15-20H2,1H3/t22-,29+,32+/m0/s1
InChIKeyGZEMTIHLKAKQDU-ASDROINTSA-N
XLogP4.60
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one
CID 101428295
(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 71431392
3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole
CID 137395262
2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 15953557
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
(1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene
CID 102127651
(2R,3R)-2,3-bis(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600989
(1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole
CID 139095266
2-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600980
tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 11755086

Frequently Asked Questions

What is the IUPAC name of (1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione?
The IUPAC name of (1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione (CID 11072096) is (1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione.
What is the SMILES notation for (1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione?
The canonical SMILES for (1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione is Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2C(=O)[C@@]4(S(=O)(=O)c5ccccc5)CCC(=O)C[C@H]4C[C@H]32)cc1.
What is the InChIKey of (1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione?
The InChIKey is GZEMTIHLKAKQDU-ASDROINTSA-N. The full InChI is InChI=1S/C32H30N2O6S2/c1-21-11-13-25(14-12-21)42(39,40)34-28-10-6-5-9-26(28)27-16-18-33-29(30(27)34)20-22-19-23(35)15-17-32(22,31(33)36)41(37,38)24-7-3-2-4-8-24/h2-14,22,29H,15-20H2,1H3/t22-,29+,32+/m0/s1.
What are the key properties of (1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione?
(1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione has a molecular weight of 602.73 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione is sourced from PubChem (CID 11072096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).