2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid

C25H36O7 — CID 57373535

IUPAC2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid
SMILESCC(=O)OC1CCC2(C)C(C1)CC(OC1CCCCO1)C1=C(C(C)C(=O)O)C(=O)CCC12
InChIInChI=1S/C25H36O7/c1-14(24(28)29)22-19(27)8-7-18-23(22)20(32-21-6-4-5-11-30-21)13-16-12-17(31-15(2)26)9-10-25(16,18)3/h14,16-18,20-21H,4-13H2,1-3H3,(H,28,29)
InChIKeyYIWQBFSCONOCTM-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.04
Rot. Bonds5

About 2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid

2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid (PubChem CID 57373535) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid
PubChem CID57373535
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid
SMILESCC(=O)OC1CCC2(C)C(C1)CC(OC1CCCCO1)C1=C(C(C)C(=O)O)C(=O)CCC12
InChIInChI=1S/C25H36O7/c1-14(24(28)29)22-19(27)8-7-18-23(22)20(32-21-6-4-5-11-30-21)13-16-12-17(31-15(2)26)9-10-25(16,18)3/h14,16-18,20-21H,4-13H2,1-3H3,(H,28,29)
InChIKeyYIWQBFSCONOCTM-UHFFFAOYSA-N
XLogP4.04
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid?
The IUPAC name of 2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid (CID 57373535) is 2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid.
What is the SMILES notation for 2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid?
The canonical SMILES for 2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid is CC(=O)OC1CCC2(C)C(C1)CC(OC1CCCCO1)C1=C(C(C)C(=O)O)C(=O)CCC12.
What is the InChIKey of 2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid?
The InChIKey is YIWQBFSCONOCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O7/c1-14(24(28)29)22-19(27)8-7-18-23(22)20(32-21-6-4-5-11-30-21)13-16-12-17(31-15(2)26)9-10-25(16,18)3/h14,16-18,20-21H,4-13H2,1-3H3,(H,28,29).
What are the key properties of 2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid?
2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid has a molecular weight of 448.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid is sourced from PubChem (CID 57373535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).