2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid

C29H40O5 — CID 71345730

IUPAC2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid
SMILESCC(C)c1ccoc1CC(C(=O)O)C1CCC2C3CCC4C=C(O)C(=O)CC4(C)C3CCC12C
InChIInChI=1S/C29H40O5/c1-16(2)18-10-12-34-26(18)14-20(27(32)33)22-8-7-21-19-6-5-17-13-24(30)25(31)15-29(17,4)23(19)9-11-28(21,22)3/h10,12-13,16-17,19-23,30H,5-9,11,14-15H2,1-4H3,(H,32,33)
InChIKeyLYVZRYUBXWXBHH-UHFFFAOYSA-N
MW468.63 g/mol
LogP6.54
Rot. Bonds5

About 2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid

2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid (PubChem CID 71345730) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is 2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid
PubChem CID71345730
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid
SMILESCC(C)c1ccoc1CC(C(=O)O)C1CCC2C3CCC4C=C(O)C(=O)CC4(C)C3CCC12C
InChIInChI=1S/C29H40O5/c1-16(2)18-10-12-34-26(18)14-20(27(32)33)22-8-7-21-19-6-5-17-13-24(30)25(31)15-29(17,4)23(19)9-11-28(21,22)3/h10,12-13,16-17,19-23,30H,5-9,11,14-15H2,1-4H3,(H,32,33)
InChIKeyLYVZRYUBXWXBHH-UHFFFAOYSA-N
XLogP6.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid?
The IUPAC name of 2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid (CID 71345730) is 2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid.
What is the SMILES notation for 2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid?
The canonical SMILES for 2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid is CC(C)c1ccoc1CC(C(=O)O)C1CCC2C3CCC4C=C(O)C(=O)CC4(C)C3CCC12C.
What is the InChIKey of 2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid?
The InChIKey is LYVZRYUBXWXBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O5/c1-16(2)18-10-12-34-26(18)14-20(27(32)33)22-8-7-21-19-6-5-17-13-24(30)25(31)15-29(17,4)23(19)9-11-28(21,22)3/h10,12-13,16-17,19-23,30H,5-9,11,14-15H2,1-4H3,(H,32,33).
What are the key properties of 2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid?
2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid has a molecular weight of 468.63 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid is sourced from PubChem (CID 71345730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).