(1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid

C30H50O3 — CID 157217178

IUPAC(1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESCC[C@]1(C)C([C@@H]2CC(C)(C)CC[C@H]2C)=CC[C@@H]2[C@@]3(C)CC[C@@H](O)[C@](C)(C(=O)O)C3CC[C@]21C
InChIInChI=1S/C30H50O3/c1-9-28(6)21(20-18-26(3,4)15-12-19(20)2)10-11-22-27(5)16-14-24(31)30(8,25(32)33)23(27)13-17-29(22,28)7/h10,19-20,22-24,31H,9,11-18H2,1-8H3,(H,32,33)/t19-,20-,22-,23?,24-,27-,28-,29-,30-/m1/s1
InChIKeyHCILCTJMOWDBSR-YLPSGBLOSA-N
MW458.73 g/mol
LogP7.48
Rot. Bonds3

About (1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid

(1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid (PubChem CID 157217178) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
PubChem CID157217178
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name(1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESCC[C@]1(C)C([C@@H]2CC(C)(C)CC[C@H]2C)=CC[C@@H]2[C@@]3(C)CC[C@@H](O)[C@](C)(C(=O)O)C3CC[C@]21C
InChIInChI=1S/C30H50O3/c1-9-28(6)21(20-18-26(3,4)15-12-19(20)2)10-11-22-27(5)16-14-24(31)30(8,25(32)33)23(27)13-17-29(22,28)7/h10,19-20,22-24,31H,9,11-18H2,1-8H3,(H,32,33)/t19-,20-,22-,23?,24-,27-,28-,29-,30-/m1/s1
InChIKeyHCILCTJMOWDBSR-YLPSGBLOSA-N
XLogP7.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid (CID 157217178) is (1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid is CC[C@]1(C)C([C@@H]2CC(C)(C)CC[C@H]2C)=CC[C@@H]2[C@@]3(C)CC[C@@H](O)[C@](C)(C(=O)O)C3CC[C@]21C.
What is the InChIKey of (1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid?
The InChIKey is HCILCTJMOWDBSR-YLPSGBLOSA-N. The full InChI is InChI=1S/C30H50O3/c1-9-28(6)21(20-18-26(3,4)15-12-19(20)2)10-11-22-27(5)16-14-24(31)30(8,25(32)33)23(27)13-17-29(22,28)7/h10,19-20,22-24,31H,9,11-18H2,1-8H3,(H,32,33)/t19-,20-,22-,23?,24-,27-,28-,29-,30-/m1/s1.
What are the key properties of (1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid?
(1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid has a molecular weight of 458.73 g/mol, XLogP of 7.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 157217178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).