dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane

C44H80S — CID 134527049

IUPACdimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane
SMILESCCCCCCC(CCC)(C1CCCCC1C1C(C)C2CCCCC2C2CCCCC21)S(C)(C)C1CCC2CCCCC2C1C
InChIInChI=1S/C44H80S/c1-7-9-10-19-31-44(30-8-2,45(5,6)42-29-28-34-20-11-12-21-35(34)32(42)3)41-27-18-17-26-40(41)43-33(4)36-22-13-14-23-37(36)38-24-15-16-25-39(38)43/h32-43H,7-31H2,1-6H3
InChIKeyJDSUSKODTPLOCR-UHFFFAOYSA-N
MW641.19 g/mol
LogP13.85
Rot. Bonds11

About dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane

dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane (PubChem CID 134527049) has the molecular formula C44H80S and a molecular weight of 641.19 g/mol. Its IUPAC name is dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane.

Molecular Properties

Compound Namedimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane
PubChem CID134527049
Molecular FormulaC44H80S
Molecular Weight641.19 g/mol
Exact Mass640.60
IUPAC Namedimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane
SMILESCCCCCCC(CCC)(C1CCCCC1C1C(C)C2CCCCC2C2CCCCC21)S(C)(C)C1CCC2CCCCC2C1C
InChIInChI=1S/C44H80S/c1-7-9-10-19-31-44(30-8-2,45(5,6)42-29-28-34-20-11-12-21-35(34)32(42)3)41-27-18-17-26-40(41)43-33(4)36-22-13-14-23-37(36)38-24-15-16-25-39(38)43/h32-43H,7-31H2,1-6H3
InChIKeyJDSUSKODTPLOCR-UHFFFAOYSA-N
XLogP13.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.19
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane?
The IUPAC name of dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane (CID 134527049) is dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane.
What is the SMILES notation for dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane?
The canonical SMILES for dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane is CCCCCCC(CCC)(C1CCCCC1C1C(C)C2CCCCC2C2CCCCC21)S(C)(C)C1CCC2CCCCC2C1C.
What is the InChIKey of dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane?
The InChIKey is JDSUSKODTPLOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80S/c1-7-9-10-19-31-44(30-8-2,45(5,6)42-29-28-34-20-11-12-21-35(34)32(42)3)41-27-18-17-26-40(41)43-33(4)36-22-13-14-23-37(36)38-24-15-16-25-39(38)43/h32-43H,7-31H2,1-6H3.
What are the key properties of dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane?
dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane has a molecular weight of 641.19 g/mol, XLogP of 13.85, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-λ4-sulfane is sourced from PubChem (CID 134527049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).