(2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene

C24H40O — CID 160913055

IUPAC(2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene
SMILESC=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)C)CC[C@]4(C)[C@H]3CC[C@]2(C)C1
InChIInChI=1S/C24H40O/c1-16(2)25-19-10-13-24(5)18(14-19)7-8-20-21-9-6-17(3)15-23(21,4)12-11-22(20)24/h16,18-22H,3,6-15H2,1-2,4-5H3/t18-,19-,20-,21-,22-,23+,24-/m0/s1
InChIKeyBWXLUAYEOMOARO-FGDWFLNHSA-N
MW344.58 g/mol
LogP6.77
Rot. Bonds2

About (2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene

(2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene (PubChem CID 160913055) has the molecular formula C24H40O and a molecular weight of 344.58 g/mol. Its IUPAC name is (2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene.

Molecular Properties

Compound Name(2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene
PubChem CID160913055
Molecular FormulaC24H40O
Molecular Weight344.58 g/mol
Exact Mass344.31
IUPAC Name(2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene
SMILESC=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)C)CC[C@]4(C)[C@H]3CC[C@]2(C)C1
InChIInChI=1S/C24H40O/c1-16(2)25-19-10-13-24(5)18(14-19)7-8-20-21-9-6-17(3)15-23(21,4)12-11-22(20)24/h16,18-22H,3,6-15H2,1-2,4-5H3/t18-,19-,20-,21-,22-,23+,24-/m0/s1
InChIKeyBWXLUAYEOMOARO-FGDWFLNHSA-N
XLogP6.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene?
The IUPAC name of (2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene (CID 160913055) is (2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene.
What is the SMILES notation for (2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene?
The canonical SMILES for (2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene is C=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)C)CC[C@]4(C)[C@H]3CC[C@]2(C)C1.
What is the InChIKey of (2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene?
The InChIKey is BWXLUAYEOMOARO-FGDWFLNHSA-N. The full InChI is InChI=1S/C24H40O/c1-16(2)25-19-10-13-24(5)18(14-19)7-8-20-21-9-6-17(3)15-23(21,4)12-11-22(20)24/h16,18-22H,3,6-15H2,1-2,4-5H3/t18-,19-,20-,21-,22-,23+,24-/m0/s1.
What are the key properties of (2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene?
(2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene has a molecular weight of 344.58 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene is sourced from PubChem (CID 160913055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).