(1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid

C20H32O5 — CID 71578076

IUPAC(1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESCC(C)[C@@]1(O)C=C2[C@H](O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@]2(O)CC1
InChIInChI=1S/C20H32O5/c1-12(2)19(24)8-9-20(25)13(11-19)14(21)10-15-17(3,16(22)23)6-5-7-18(15,20)4/h11-12,14-15,21,24-25H,5-10H2,1-4H3,(H,22,23)/t14-,15+,17-,18+,19+,20-/m1/s1
InChIKeyIKFPEPLBKUUDDK-QBUATURESA-N
MW352.47 g/mol
LogP2.49
Rot. Bonds2

About (1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid

(1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid (PubChem CID 71578076) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid
PubChem CID71578076
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESCC(C)[C@@]1(O)C=C2[C@H](O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@]2(O)CC1
InChIInChI=1S/C20H32O5/c1-12(2)19(24)8-9-20(25)13(11-19)14(21)10-15-17(3,16(22)23)6-5-7-18(15,20)4/h11-12,14-15,21,24-25H,5-10H2,1-4H3,(H,22,23)/t14-,15+,17-,18+,19+,20-/m1/s1
InChIKeyIKFPEPLBKUUDDK-QBUATURESA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid (CID 71578076) is (1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid is CC(C)[C@@]1(O)C=C2[C@H](O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@]2(O)CC1.
What is the InChIKey of (1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid?
The InChIKey is IKFPEPLBKUUDDK-QBUATURESA-N. The full InChI is InChI=1S/C20H32O5/c1-12(2)19(24)8-9-20(25)13(11-19)14(21)10-15-17(3,16(22)23)6-5-7-18(15,20)4/h11-12,14-15,21,24-25H,5-10H2,1-4H3,(H,22,23)/t14-,15+,17-,18+,19+,20-/m1/s1.
What are the key properties of (1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid?
(1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid has a molecular weight of 352.47 g/mol, XLogP of 2.49, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bS,7R,9R,10aR)-4b,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 71578076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).