7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

C20H32O5 — CID 78119377

IUPAC7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)C1(O)CCC2C(=CC(O)C3C(C)(C(=O)O)CCCC23C)C1O
InChIInChI=1S/C20H32O5/c1-11(2)20(25)9-6-13-12(16(20)22)10-14(21)15-18(13,3)7-5-8-19(15,4)17(23)24/h10-11,13-16,21-22,25H,5-9H2,1-4H3,(H,23,24)
InChIKeySECUAKPOJHKDJF-UHFFFAOYSA-N
MW352.47 g/mol
LogP2.34
Rot. Bonds2

About 7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 78119377) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID78119377
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)C1(O)CCC2C(=CC(O)C3C(C)(C(=O)O)CCCC23C)C1O
InChIInChI=1S/C20H32O5/c1-11(2)20(25)9-6-13-12(16(20)22)10-14(21)15-18(13,3)7-5-8-19(15,4)17(23)24/h10-11,13-16,21-22,25H,5-9H2,1-4H3,(H,23,24)
InChIKeySECUAKPOJHKDJF-UHFFFAOYSA-N
XLogP2.34
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4aS,7S,8S,10aR)-7,8-dihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 71525072
methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate
CID 57375943
(1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 124871204
(1R,4aS,4bR,7S,10aR)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 26080058
(1R,4aR,6S,7R,9R,10aR)-6,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 71578078
9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 162919387
(1R,5R,9S,13S,15R)-13,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 11727369
(1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid
CID 134975173
(4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid
CID 102192518
(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 142182842
(1S,4S,5R,9S,10R,12S,13R)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 56958082
(4S,5R,9S,10R,13R)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 146489671

Frequently Asked Questions

What is the IUPAC name of 7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of 7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 78119377) is 7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for 7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for 7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is CC(C)C1(O)CCC2C(=CC(O)C3C(C)(C(=O)O)CCCC23C)C1O.
What is the InChIKey of 7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is SECUAKPOJHKDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-11(2)20(25)9-6-13-12(16(20)22)10-14(21)15-18(13,3)7-5-8-19(15,4)17(23)24/h10-11,13-16,21-22,25H,5-9H2,1-4H3,(H,23,24).
What are the key properties of 7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 352.47 g/mol, XLogP of 2.34, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 78119377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).