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

C30H50O4 — CID 15700263

IUPAC(2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-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)O
InChIInChI=1S/C30H50O4/c1-19(24(33)34)27(5)10-9-20-28(6,21(27)17-23(31)32)14-16-30(8)22-18-25(2,3)11-12-26(22,4)13-15-29(20,30)7/h19-22H,9-18H2,1-8H3,(H,31,32)(H,33,34)/t19-,20-,21+,22+,26+,27+,28+,29+,30-/m0/s1
InChIKeyPYRAZHRKJLQCON-NBNHYRBJSA-N
MW474.73 g/mol
LogP7.65
Rot. Bonds4

About (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-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)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid (PubChem CID 15700263) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-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)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid
PubChem CID15700263
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-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)O
InChIInChI=1S/C30H50O4/c1-19(24(33)34)27(5)10-9-20-28(6,21(27)17-23(31)32)14-16-30(8)22-18-25(2,3)11-12-26(22,4)13-15-29(20,30)7/h19-22H,9-18H2,1-8H3,(H,31,32)(H,33,34)/t19-,20-,21+,22+,26+,27+,28+,29+,30-/m0/s1
InChIKeyPYRAZHRKJLQCON-NBNHYRBJSA-N
XLogP7.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-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)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-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)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid (CID 15700263) is (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-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)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-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)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-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)O.
What is the InChIKey of (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid?
The InChIKey is PYRAZHRKJLQCON-NBNHYRBJSA-N. The full InChI is InChI=1S/C30H50O4/c1-19(24(33)34)27(5)10-9-20-28(6,21(27)17-23(31)32)14-16-30(8)22-18-25(2,3)11-12-26(22,4)13-15-29(20,30)7/h19-22H,9-18H2,1-8H3,(H,31,32)(H,33,34)/t19-,20-,21+,22+,26+,27+,28+,29+,30-/m0/s1.
What are the key properties of (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aS)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-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)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid has a molecular weight of 474.73 g/mol, XLogP of 7.65, 4 rotatable bonds, 2 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)-1-(carboxymethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid is sourced from PubChem (CID 15700263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).