(1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid

C20H30O4 — CID 14633215

IUPAC(1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESC=C(C)[C@H]1CC[C@@]2(O)[C@H](C1)C(=O)C[C@H]1[C@](C)(C(=O)O)CCC[C@@]12C
InChIInChI=1S/C20H30O4/c1-12(2)13-6-9-20(24)14(10-13)15(21)11-16-18(3,17(22)23)7-5-8-19(16,20)4/h13-14,16,24H,1,5-11H2,2-4H3,(H,22,23)/t13-,14+,16-,18+,19-,20+/m0/s1
InChIKeyBFOYQQLRIXKEKK-XVPBKVKESA-N
MW334.46 g/mol
LogP3.58
Rot. Bonds2

About (1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid

(1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid (PubChem CID 14633215) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid
PubChem CID14633215
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESC=C(C)[C@H]1CC[C@@]2(O)[C@H](C1)C(=O)C[C@H]1[C@](C)(C(=O)O)CCC[C@@]12C
InChIInChI=1S/C20H30O4/c1-12(2)13-6-9-20(24)14(10-13)15(21)11-16-18(3,17(22)23)7-5-8-19(16,20)4/h13-14,16,24H,1,5-11H2,2-4H3,(H,22,23)/t13-,14+,16-,18+,19-,20+/m0/s1
InChIKeyBFOYQQLRIXKEKK-XVPBKVKESA-N
XLogP3.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid (CID 14633215) is (1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid is C=C(C)[C@H]1CC[C@@]2(O)[C@H](C1)C(=O)C[C@H]1[C@](C)(C(=O)O)CCC[C@@]12C.
What is the InChIKey of (1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid?
The InChIKey is BFOYQQLRIXKEKK-XVPBKVKESA-N. The full InChI is InChI=1S/C20H30O4/c1-12(2)13-6-9-20(24)14(10-13)15(21)11-16-18(3,17(22)23)7-5-8-19(16,20)4/h13-14,16,24H,1,5-11H2,2-4H3,(H,22,23)/t13-,14+,16-,18+,19-,20+/m0/s1.
What are the key properties of (1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid?
(1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bR,7S,8aS,10aR)-4b-hydroxy-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 14633215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).