(2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene

C30H50O3 — CID 143148870

About (2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene

(2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene (PubChem CID 143148870) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene.

Molecular Properties

• Compound Name: (2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene
• PubChem CID: 143148870
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: (2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene
• SMILES: C=C.CCCC1C2CCC3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@@]3(C)[C@]2(C)CC[C@]1(C)C(=O)O
• InChI: InChI=1S/C28H46O3.C2H4/c1-8-9-18-19-10-11-21-26(5)14-13-22(29)24(2,3)20(26)12-15-28(21,7)27(19,6)17-16-25(18,4)23(30)31;1-2/h18-21H,8-17H2,1-7H3,(H,30,31);1-2H2/t18?,19?,20?,21?,25-,26-,27+,28+;/m0./s1
• InChIKey: HCGPLXXGMLMLGK-LYTSIVNKSA-N
• XLogP: 7.93
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.73
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene?

The IUPAC name of (2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene (CID 143148870) is (2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene.

What is the SMILES notation for (2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene?

The canonical SMILES for (2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene is C=C.CCCC1C2CCC3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@@]3(C)[C@]2(C)CC[C@]1(C)C(=O)O.

What is the InChIKey of (2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene?

The InChIKey is HCGPLXXGMLMLGK-LYTSIVNKSA-N. The full InChI is InChI=1S/C28H46O3.C2H4/c1-8-9-18-19-10-11-21-26(5)14-13-22(29)24(2,3)20(26)12-15-28(21,7)27(19,6)17-16-25(18,4)23(30)31;1-2/h18-21H,8-17H2,1-7H3,(H,30,31);1-2H2/t18?,19?,20?,21?,25-,26-,27+,28+;/m0./s1.

What are the key properties of (2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene?

(2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene has a molecular weight of 458.73 g/mol, XLogP of 7.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene is sourced from PubChem (CID 143148870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).