(E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile

C39H55NS — CID 163404040

IUPAC(E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile
SMILESC=CC(C)(C)C1CCC2(C)C3CCC4(CSc5ccccc5)CCC(C)(C)CC4C3C(=C)CC2C1(C)/C=C(\C)C#N
InChIInChI=1S/C39H55NS/c1-10-36(6,7)32-17-18-37(8)30-16-19-39(26-41-29-14-12-11-13-15-29)21-20-35(4,5)24-31(39)34(30)28(3)22-33(37)38(32,9)23-27(2)25-40/h10-15,23,30-34H,1,3,16-22,24,26H2,2,4-9H3/b27-23+
InChIKeyRGSMMEZZGXVZLU-SLEBQGDGSA-N
MW569.94 g/mol
LogP11.30
Rot. Bonds6

About (E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile

(E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile (PubChem CID 163404040) has the molecular formula C39H55NS and a molecular weight of 569.94 g/mol. Its IUPAC name is (E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile
PubChem CID163404040
Molecular FormulaC39H55NS
Molecular Weight569.94 g/mol
Exact Mass569.41
IUPAC Name(E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile
SMILESC=CC(C)(C)C1CCC2(C)C3CCC4(CSc5ccccc5)CCC(C)(C)CC4C3C(=C)CC2C1(C)/C=C(\C)C#N
InChIInChI=1S/C39H55NS/c1-10-36(6,7)32-17-18-37(8)30-16-19-39(26-41-29-14-12-11-13-15-29)21-20-35(4,5)24-31(39)34(30)28(3)22-33(37)38(32,9)23-27(2)25-40/h10-15,23,30-34H,1,3,16-22,24,26H2,2,4-9H3/b27-23+
InChIKeyRGSMMEZZGXVZLU-SLEBQGDGSA-N
XLogP11.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.94
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile (CID 163404040) is (E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile is C=CC(C)(C)C1CCC2(C)C3CCC4(CSc5ccccc5)CCC(C)(C)CC4C3C(=C)CC2C1(C)/C=C(\C)C#N.
What is the InChIKey of (E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile?
The InChIKey is RGSMMEZZGXVZLU-SLEBQGDGSA-N. The full InChI is InChI=1S/C39H55NS/c1-10-36(6,7)32-17-18-37(8)30-16-19-39(26-41-29-14-12-11-13-15-29)21-20-35(4,5)24-31(39)34(30)28(3)22-33(37)38(32,9)23-27(2)25-40/h10-15,23,30-34H,1,3,16-22,24,26H2,2,4-9H3/b27-23+.
What are the key properties of (E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile?
(E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile has a molecular weight of 569.94 g/mol, XLogP of 11.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 163404040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).