3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid

C37H50O5 — CID 44572995

IUPAC3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C37H50O5/c1-24(2)26-13-16-37(7)31(35(26,5)15-14-30(39)40)29(38)21-27-28-22-34(4,18-17-33(28,3)19-20-36(27,37)6)32(41)42-23-25-11-9-8-10-12-25/h8-12,21,26,28,31H,1,13-20,22-23H2,2-7H3,(H,39,40)/t26-,28-,31+,33+,34-,35-,36+,37+/m0/s1
InChIKeyUYCXVWJPHVEWDI-QGWSXVNMSA-N
MW574.80 g/mol
LogP8.33
Rot. Bonds7

About 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid

3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid (PubChem CID 44572995) has the molecular formula C37H50O5 and a molecular weight of 574.80 g/mol. Its IUPAC name is 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid
PubChem CID44572995
Molecular FormulaC37H50O5
Molecular Weight574.80 g/mol
Exact Mass574.37
IUPAC Name3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C37H50O5/c1-24(2)26-13-16-37(7)31(35(26,5)15-14-30(39)40)29(38)21-27-28-22-34(4,18-17-33(28,3)19-20-36(27,37)6)32(41)42-23-25-11-9-8-10-12-25/h8-12,21,26,28,31H,1,13-20,22-23H2,2-7H3,(H,39,40)/t26-,28-,31+,33+,34-,35-,36+,37+/m0/s1
InChIKeyUYCXVWJPHVEWDI-QGWSXVNMSA-N
XLogP8.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid?
The IUPAC name of 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid (CID 44572995) is 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid?
The canonical SMILES for 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid is C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid?
The InChIKey is UYCXVWJPHVEWDI-QGWSXVNMSA-N. The full InChI is InChI=1S/C37H50O5/c1-24(2)26-13-16-37(7)31(35(26,5)15-14-30(39)40)29(38)21-27-28-22-34(4,18-17-33(28,3)19-20-36(27,37)6)32(41)42-23-25-11-9-8-10-12-25/h8-12,21,26,28,31H,1,13-20,22-23H2,2-7H3,(H,39,40)/t26-,28-,31+,33+,34-,35-,36+,37+/m0/s1.
What are the key properties of 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid?
3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid has a molecular weight of 574.80 g/mol, XLogP of 8.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-phenylmethoxycarbonyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid is sourced from PubChem (CID 44572995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).