(1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene

C35H54 — CID 102596711

IUPAC(1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene
SMILESC=C1CC[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1CC[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C35H54/c1-24-10-14-27(15-11-24)25(2)12-16-28-26(3)13-17-30-33(28,6)22-19-31-34(7)21-9-20-32(4,5)29(34)18-23-35(30,31)8/h10-11,14-15,25,28-31H,3,9,12-13,16-23H2,1-2,4-8H3/t25-,28+,29+,30-,31-,33-,34+,35+/m1/s1
InChIKeyZRZKSUXNULZPHV-ATJBQKKCSA-N
MW474.82 g/mol
LogP10.51
Rot. Bonds4

About (1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene

(1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene (PubChem CID 102596711) has the molecular formula C35H54 and a molecular weight of 474.82 g/mol. Its IUPAC name is (1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene.

Molecular Properties

Compound Name(1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene
PubChem CID102596711
Molecular FormulaC35H54
Molecular Weight474.82 g/mol
Exact Mass474.42
IUPAC Name(1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene
SMILESC=C1CC[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1CC[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C35H54/c1-24-10-14-27(15-11-24)25(2)12-16-28-26(3)13-17-30-33(28,6)22-19-31-34(7)21-9-20-32(4,5)29(34)18-23-35(30,31)8/h10-11,14-15,25,28-31H,3,9,12-13,16-23H2,1-2,4-8H3/t25-,28+,29+,30-,31-,33-,34+,35+/m1/s1
InChIKeyZRZKSUXNULZPHV-ATJBQKKCSA-N
XLogP10.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.82
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene?
The IUPAC name of (1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene (CID 102596711) is (1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene.
What is the SMILES notation for (1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene?
The canonical SMILES for (1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene is C=C1CC[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1CC[C@@H](C)c1ccc(C)cc1.
What is the InChIKey of (1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene?
The InChIKey is ZRZKSUXNULZPHV-ATJBQKKCSA-N. The full InChI is InChI=1S/C35H54/c1-24-10-14-27(15-11-24)25(2)12-16-28-26(3)13-17-30-33(28,6)22-19-31-34(7)21-9-20-32(4,5)29(34)18-23-35(30,31)8/h10-11,14-15,25,28-31H,3,9,12-13,16-23H2,1-2,4-8H3/t25-,28+,29+,30-,31-,33-,34+,35+/m1/s1.
What are the key properties of (1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene?
(1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene has a molecular weight of 474.82 g/mol, XLogP of 10.51, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene is sourced from PubChem (CID 102596711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).