3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid

C32H42O8 — CID 10347636

IUPAC3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid
SMILESC=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C\[C@@H]4C[C@@H](C)C(=O)O4)C[C@H](OC(C)=O)[C@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C32H42O8/c1-16(2)21-13-26-32(40-26)23(29(21,6)10-9-27(35)36)15-24(34)30(7)22(14-25(31(30,32)8)38-19(5)33)17(3)11-20-12-18(4)28(37)39-20/h11,15,18,20-22,25-26H,1,9-10,12-14H2,2-8H3,(H,35,36)/b17-11-/t18-,20-,21+,22-,25+,26-,29+,30+,31-,32+/m1/s1
InChIKeySRDJHWNQQRDKHS-IATOPLFBSA-N
MW554.68 g/mol
LogP4.96
Rot. Bonds7

About 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid

3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid (PubChem CID 10347636) has the molecular formula C32H42O8 and a molecular weight of 554.68 g/mol. Its IUPAC name is 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid
PubChem CID10347636
Molecular FormulaC32H42O8
Molecular Weight554.68 g/mol
Exact Mass554.29
IUPAC Name3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid
SMILESC=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C\[C@@H]4C[C@@H](C)C(=O)O4)C[C@H](OC(C)=O)[C@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C32H42O8/c1-16(2)21-13-26-32(40-26)23(29(21,6)10-9-27(35)36)15-24(34)30(7)22(14-25(31(30,32)8)38-19(5)33)17(3)11-20-12-18(4)28(37)39-20/h11,15,18,20-22,25-26H,1,9-10,12-14H2,2-8H3,(H,35,36)/b17-11-/t18-,20-,21+,22-,25+,26-,29+,30+,31-,32+/m1/s1
InChIKeySRDJHWNQQRDKHS-IATOPLFBSA-N
XLogP4.96
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid?
The IUPAC name of 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid (CID 10347636) is 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid?
The canonical SMILES for 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid is C=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C\[C@@H]4C[C@@H](C)C(=O)O4)C[C@H](OC(C)=O)[C@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid?
The InChIKey is SRDJHWNQQRDKHS-IATOPLFBSA-N. The full InChI is InChI=1S/C32H42O8/c1-16(2)21-13-26-32(40-26)23(29(21,6)10-9-27(35)36)15-24(34)30(7)22(14-25(31(30,32)8)38-19(5)33)17(3)11-20-12-18(4)28(37)39-20/h11,15,18,20-22,25-26H,1,9-10,12-14H2,2-8H3,(H,35,36)/b17-11-/t18-,20-,21+,22-,25+,26-,29+,30+,31-,32+/m1/s1.
What are the key properties of 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid?
3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid has a molecular weight of 554.68 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-acetyloxy-2,6,10-trimethyl-5-[(Z)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoic acid is sourced from PubChem (CID 10347636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).