[(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine

C34H59N3O6S — CID 10439103

IUPAC[(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine
SMILESC=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)O)[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O.CN(C)C(N)N
InChIInChI=1S/C31H48O6S.C3H11N3/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6;1-6(2)3(4)5/h11,14-15,19,23,26,28-29,32-33H,2,7-10,12-13,16-18,20H2,1,3-6H3,(H,34,35,36);3H,4-5H2,1-2H3/b21-11+;/t23-,26+,28-,29?,31-;/m1./s1
InChIKeyRFFUCPISHRGUBN-YSBMTCRSSA-N
MW637.93 g/mol
LogP6.52
Rot. Bonds12

About [(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine

[(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine (PubChem CID 10439103) has the molecular formula C34H59N3O6S and a molecular weight of 637.93 g/mol. Its IUPAC name is [(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine.

Molecular Properties

Compound Name[(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine
PubChem CID10439103
Molecular FormulaC34H59N3O6S
Molecular Weight637.93 g/mol
Exact Mass637.41
IUPAC Name[(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine
SMILESC=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)O)[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O.CN(C)C(N)N
InChIInChI=1S/C31H48O6S.C3H11N3/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6;1-6(2)3(4)5/h11,14-15,19,23,26,28-29,32-33H,2,7-10,12-13,16-18,20H2,1,3-6H3,(H,34,35,36);3H,4-5H2,1-2H3/b21-11+;/t23-,26+,28-,29?,31-;/m1./s1
InChIKeyRFFUCPISHRGUBN-YSBMTCRSSA-N
XLogP6.52
TPSA159.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.93
LogP ≤ 56.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z,2R,3R)-1-[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate
CID 11757748
[(2S,3S)-1-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate
CID 163067008
sodium [(E,2R,3R)-1-[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] sulfate
CID 22832968
[(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] sulfate;diaminomethylidene(dimethyl)azanium
CID 44588854
2-[[(1R,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]benzene-1,4-diol
CID 10946969
[(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate
CID 23242141
(E)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 10469492
(E)-6-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N,N,4-trimethylhex-3-enamide
CID 102482385
(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
CID 14165625
[(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate
CID 155469302
(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-3-en-2-ol
CID 23252989
N-[(E)-[(Z)-8-[(8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]ethanethioamide
CID 145462776

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine?
The IUPAC name of [(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine (CID 10439103) is [(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine.
What is the SMILES notation for [(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine?
The canonical SMILES for [(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine is C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)O)[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O.CN(C)C(N)N.
What is the InChIKey of [(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine?
The InChIKey is RFFUCPISHRGUBN-YSBMTCRSSA-N. The full InChI is InChI=1S/C31H48O6S.C3H11N3/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6;1-6(2)3(4)5/h11,14-15,19,23,26,28-29,32-33H,2,7-10,12-13,16-18,20H2,1,3-6H3,(H,34,35,36);3H,4-5H2,1-2H3/b21-11+;/t23-,26+,28-,29?,31-;/m1./s1.
What are the key properties of [(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine?
[(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine has a molecular weight of 637.93 g/mol, XLogP of 6.52, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine is sourced from PubChem (CID 10439103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).