(1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene

C30H34N2O6S — CID 46193294

IUPAC(1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene
SMILESCOc1ccc2c(c1)CN(S(=O)(=O)c1ccc(C)cc1)[C@@H]1[C@H]3OC(C)(C)O[C@H]3O[C@@H]1CN2Cc1ccccc1
InChIInChI=1S/C30H34N2O6S/c1-20-10-13-24(14-11-20)39(33,34)32-18-22-16-23(35-4)12-15-25(22)31(17-21-8-6-5-7-9-21)19-26-27(32)28-29(36-26)38-30(2,3)37-28/h5-16,26-29H,17-19H2,1-4H3/t26-,27+,28-,29-/m1/s1
InChIKeyKSJGWIOVXITWNS-VJLHXPKFSA-N
MW550.68 g/mol
LogP4.46
Rot. Bonds5

About (1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene

(1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene (PubChem CID 46193294) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is (1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene.

Molecular Properties

Compound Name(1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene
PubChem CID46193294
Molecular FormulaC30H34N2O6S
Molecular Weight550.68 g/mol
Exact Mass550.21
IUPAC Name(1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene
SMILESCOc1ccc2c(c1)CN(S(=O)(=O)c1ccc(C)cc1)[C@@H]1[C@H]3OC(C)(C)O[C@H]3O[C@@H]1CN2Cc1ccccc1
InChIInChI=1S/C30H34N2O6S/c1-20-10-13-24(14-11-20)39(33,34)32-18-22-16-23(35-4)12-15-25(22)31(17-21-8-6-5-7-9-21)19-26-27(32)28-29(36-26)38-30(2,3)37-28/h5-16,26-29H,17-19H2,1-4H3/t26-,27+,28-,29-/m1/s1
InChIKeyKSJGWIOVXITWNS-VJLHXPKFSA-N
XLogP4.46
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene with MolForge

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Related Compounds

(1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene
CID 11669376
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3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 102288199
(3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866129
(3aS,4R,7R,7aR)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866156
(3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 15519452
(2S,4R)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)-4-methyl-1-(4-methylphenyl)sulfonylimidazolidine
CID 28887671
[(3S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 11387795
(NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide
CID 134836776
benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate
CID 58866162
[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 14889030

Frequently Asked Questions

What is the IUPAC name of (1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene?
The IUPAC name of (1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene (CID 46193294) is (1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene.
What is the SMILES notation for (1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene?
The canonical SMILES for (1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene is COc1ccc2c(c1)CN(S(=O)(=O)c1ccc(C)cc1)[C@@H]1[C@H]3OC(C)(C)O[C@H]3O[C@@H]1CN2Cc1ccccc1.
What is the InChIKey of (1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene?
The InChIKey is KSJGWIOVXITWNS-VJLHXPKFSA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-20-10-13-24(14-11-20)39(33,34)32-18-22-16-23(35-4)12-15-25(22)31(17-21-8-6-5-7-9-21)19-26-27(32)28-29(36-26)38-30(2,3)37-28/h5-16,26-29H,17-19H2,1-4H3/t26-,27+,28-,29-/m1/s1.
What are the key properties of (1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene?
(1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene has a molecular weight of 550.68 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene is sourced from PubChem (CID 46193294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).