4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol

C21H37NOS — CID 90467252

IUPAC4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
SMILESCNCC12CCC3C(C)(C)CCCC3(C)C1CCC(CS)=CC2O
InChIInChI=1S/C21H37NOS/c1-19(2)9-5-10-20(3)16(19)8-11-21(14-22-4)17(20)7-6-15(13-24)12-18(21)23/h12,16-18,22-24H,5-11,13-14H2,1-4H3
InChIKeyJKXXHVXVIZGOCZ-UHFFFAOYSA-N
MW351.60 g/mol
LogP4.45
Rot. Bonds3

About 4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol

4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol (PubChem CID 90467252) has the molecular formula C21H37NOS and a molecular weight of 351.60 g/mol. Its IUPAC name is 4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol.

Molecular Properties

Compound Name4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
PubChem CID90467252
Molecular FormulaC21H37NOS
Molecular Weight351.60 g/mol
Exact Mass351.26
IUPAC Name4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
SMILESCNCC12CCC3C(C)(C)CCCC3(C)C1CCC(CS)=CC2O
InChIInChI=1S/C21H37NOS/c1-19(2)9-5-10-20(3)16(19)8-11-21(14-22-4)17(20)7-6-15(13-24)12-18(21)23/h12,16-18,22-24H,5-11,13-14H2,1-4H3
InChIKeyJKXXHVXVIZGOCZ-UHFFFAOYSA-N
XLogP4.45
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.60
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol with MolForge

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Related Compounds

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CID 23254326
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
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(9R,12S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol
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(6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
CID 118421466
6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
CID 90467095
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(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol
CID 162975751
(1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane
CID 163016119
methyl (1S,2R,4aS,8aR)-2-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
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[(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol
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1-[(2R,4aS,4bR,8aR)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
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(4aS,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
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Frequently Asked Questions

What is the IUPAC name of 4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol?
The IUPAC name of 4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol (CID 90467252) is 4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol.
What is the SMILES notation for 4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol?
The canonical SMILES for 4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol is CNCC12CCC3C(C)(C)CCCC3(C)C1CCC(CS)=CC2O.
What is the InChIKey of 4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol?
The InChIKey is JKXXHVXVIZGOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NOS/c1-19(2)9-5-10-20(3)16(19)8-11-21(14-22-4)17(20)7-6-15(13-24)12-18(21)23/h12,16-18,22-24H,5-11,13-14H2,1-4H3.
What are the key properties of 4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol?
4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol has a molecular weight of 351.60 g/mol, XLogP of 4.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,11b-trimethyl-6a-(methylaminomethyl)-9-(sulfanylmethyl)-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-7-ol is sourced from PubChem (CID 90467252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).