(2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid

C19H28O4 — CID 15765119

IUPAC(2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid
SMILESCC1=C(O)C(=O)C[C@@H]2[C@@]3(C)CC[C@](C)(C(=O)O)C[C@@H]3CC[C@]12C
InChIInChI=1S/C19H28O4/c1-11-15(21)13(20)9-14-18(11,3)6-5-12-10-17(2,16(22)23)7-8-19(12,14)4/h12,14,21H,5-10H2,1-4H3,(H,22,23)/t12-,14-,17-,18+,19-/m0/s1
InChIKeyLPHDABIHBXFBNX-KRJMWWHISA-N
MW320.43 g/mol
LogP4.10
Rot. Bonds1

About (2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid

(2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid (PubChem CID 15765119) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid
PubChem CID15765119
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid
SMILESCC1=C(O)C(=O)C[C@@H]2[C@@]3(C)CC[C@](C)(C(=O)O)C[C@@H]3CC[C@]12C
InChIInChI=1S/C19H28O4/c1-11-15(21)13(20)9-14-18(11,3)6-5-12-10-17(2,16(22)23)7-8-19(12,14)4/h12,14,21H,5-10H2,1-4H3,(H,22,23)/t12-,14-,17-,18+,19-/m0/s1
InChIKeyLPHDABIHBXFBNX-KRJMWWHISA-N
XLogP4.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid?
The IUPAC name of (2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid (CID 15765119) is (2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid.
What is the SMILES notation for (2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid?
The canonical SMILES for (2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid is CC1=C(O)C(=O)C[C@@H]2[C@@]3(C)CC[C@](C)(C(=O)O)C[C@@H]3CC[C@]12C.
What is the InChIKey of (2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid?
The InChIKey is LPHDABIHBXFBNX-KRJMWWHISA-N. The full InChI is InChI=1S/C19H28O4/c1-11-15(21)13(20)9-14-18(11,3)6-5-12-10-17(2,16(22)23)7-8-19(12,14)4/h12,14,21H,5-10H2,1-4H3,(H,22,23)/t12-,14-,17-,18+,19-/m0/s1.
What are the key properties of (2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid?
(2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid has a molecular weight of 320.43 g/mol, XLogP of 4.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid is sourced from PubChem (CID 15765119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).