(2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid

C30H50O3 — CID 44593506

IUPAC(2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid
SMILESC[C@@H](C(=O)O)[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1CC=O
InChIInChI=1S/C30H50O3/c1-20(24(32)33)27(5)11-9-22-28(6,21(27)10-18-31)15-17-30(8)23-19-25(2,3)12-13-26(23,4)14-16-29(22,30)7/h18,20-23H,9-17,19H2,1-8H3,(H,32,33)/t20-,21+,22-,23+,26+,27+,28-,29+,30-/m0/s1
InChIKeyYPKRARJQXKJFEX-DIEYUIMASA-N
MW458.73 g/mol
LogP7.77
Rot. Bonds4

About (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid

(2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid (PubChem CID 44593506) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid
PubChem CID44593506
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name(2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid
SMILESC[C@@H](C(=O)O)[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1CC=O
InChIInChI=1S/C30H50O3/c1-20(24(32)33)27(5)11-9-22-28(6,21(27)10-18-31)15-17-30(8)23-19-25(2,3)12-13-26(23,4)14-16-29(22,30)7/h18,20-23H,9-17,19H2,1-8H3,(H,32,33)/t20-,21+,22-,23+,26+,27+,28-,29+,30-/m0/s1
InChIKeyYPKRARJQXKJFEX-DIEYUIMASA-N
XLogP7.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid (CID 44593506) is (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid is C[C@@H](C(=O)O)[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1CC=O.
What is the InChIKey of (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid?
The InChIKey is YPKRARJQXKJFEX-DIEYUIMASA-N. The full InChI is InChI=1S/C30H50O3/c1-20(24(32)33)27(5)11-9-22-28(6,21(27)10-18-31)15-17-30(8)23-19-25(2,3)12-13-26(23,4)14-16-29(22,30)7/h18,20-23H,9-17,19H2,1-8H3,(H,32,33)/t20-,21+,22-,23+,26+,27+,28-,29+,30-/m0/s1.
What are the key properties of (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid?
(2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid has a molecular weight of 458.73 g/mol, XLogP of 7.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2,4b,6a,9,9,10b,12a-heptamethyl-1-(2-oxoethyl)-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid is sourced from PubChem (CID 44593506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).