4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C20H28O4 — CID 162944926

IUPAC4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)C(O)CC1C(C)(C(=O)O)CCC(O)C21C
InChIInChI=1S/C20H28O4/c1-11(2)12-5-6-14-13(9-12)15(21)10-16-19(3,18(23)24)8-7-17(22)20(14,16)4/h5-6,9,11,15-17,21-22H,7-8,10H2,1-4H3,(H,23,24)
InChIKeyVBGYFFVTLRYZMI-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.37
Rot. Bonds2

About 4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 162944926) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID162944926
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)C(O)CC1C(C)(C(=O)O)CCC(O)C21C
InChIInChI=1S/C20H28O4/c1-11(2)12-5-6-14-13(9-12)15(21)10-16-19(3,18(23)24)8-7-17(22)20(14,16)4/h5-6,9,11,15-17,21-22H,7-8,10H2,1-4H3,(H,23,24)
InChIKeyVBGYFFVTLRYZMI-UHFFFAOYSA-N
XLogP3.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of 4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 162944926) is 4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for 4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for 4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(C)c1ccc2c(c1)C(O)CC1C(C)(C(=O)O)CCC(O)C21C.
What is the InChIKey of 4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is VBGYFFVTLRYZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-11(2)12-5-6-14-13(9-12)15(21)10-16-19(3,18(23)24)8-7-17(22)20(14,16)4/h5-6,9,11,15-17,21-22H,7-8,10H2,1-4H3,(H,23,24).
What are the key properties of 4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 3.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 162944926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).