3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid

C30H48O2 — CID 162844253

IUPAC3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid
SMILESC=C(C)C1CCC2(C)C(CCC3=C4CC(C)(C)CCC4(C)CCC32C)C1(C)CCC(=O)O
InChIInChI=1S/C30H48O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h21,24H,1,9-19H2,2-8H3,(H,31,32)
InChIKeyUPKROLOLJKAWPU-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.57
Rot. Bonds4

About 3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid

3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid (PubChem CID 162844253) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid
PubChem CID162844253
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid
SMILESC=C(C)C1CCC2(C)C(CCC3=C4CC(C)(C)CCC4(C)CCC32C)C1(C)CCC(=O)O
InChIInChI=1S/C30H48O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h21,24H,1,9-19H2,2-8H3,(H,31,32)
InChIKeyUPKROLOLJKAWPU-UHFFFAOYSA-N
XLogP8.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid with MolForge

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Related Compounds

methyl 3-[(1S,2S,4aR,4bS,6aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl]propanoate
CID 162971073
3-[6,9a,9b-trimethyl-3-(2-methyl-5-oxooxolan-2-yl)-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 75294082
(3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol
CID 124540685
(4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-one
CID 14079468
3-[(1S,2S,4aR,6aR,10aR,10bS,12aS)-1,4a,6a,9,9,10b-hexamethyl-2-prop-1-en-2-yl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
CID 162879177
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 154790241
3-[6,9a,9b-trimethyl-3-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 14890454
3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
CID 50900055
[(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate
CID 10724071
(3S,4S,5R,8R,9R,10R,13S,14R)-4-(2-carboxyethyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 154790765
(4aS,6aS,6bR,10S,12aR)-10-(3-carboxypropanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
CID 145092643
3-[15-(2-hydroxypropan-2-yl)-4,9,10,13-tetramethyl-3-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
CID 75587324

Frequently Asked Questions

What is the IUPAC name of 3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid?
The IUPAC name of 3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid (CID 162844253) is 3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid.
What is the SMILES notation for 3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid?
The canonical SMILES for 3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid is C=C(C)C1CCC2(C)C(CCC3=C4CC(C)(C)CCC4(C)CCC32C)C1(C)CCC(=O)O.
What is the InChIKey of 3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid?
The InChIKey is UPKROLOLJKAWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h21,24H,1,9-19H2,2-8H3,(H,31,32).
What are the key properties of 3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid?
3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid has a molecular weight of 440.71 g/mol, XLogP of 8.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid is sourced from PubChem (CID 162844253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).