(4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium

C32H52O3Y — CID 58091728

IUPAC(4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium
SMILESCC[C@@]1(C)C2CC[C@]3(C)C(CC=C4C5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1CO.[Y]
InChIInChI=1S/C32H52O3.Y/c1-8-28(4)21(20-33)11-13-29(5)24(28)12-14-31(7)25(29)10-9-22-23-19-27(2,3)15-17-32(23,26(34)35)18-16-30(22,31)6;/h9,21,23-25,33H,8,10-20H2,1-7H3,(H,34,35);/t21-,23?,24?,25?,28-,29+,30-,31-,32+;/m1./s1
InChIKeyVQFBKVFMTBXPDK-HCBUGPGFSA-N
MW573.67 g/mol
LogP7.87
Rot. Bonds3

About (4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium

(4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium (PubChem CID 58091728) has the molecular formula C32H52O3Y and a molecular weight of 573.67 g/mol. Its IUPAC name is (4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium.

Molecular Properties

Compound Name(4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium
PubChem CID58091728
Molecular FormulaC32H52O3Y
Molecular Weight573.67 g/mol
Exact Mass573.30
IUPAC Name(4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium
SMILESCC[C@@]1(C)C2CC[C@]3(C)C(CC=C4C5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1CO.[Y]
InChIInChI=1S/C32H52O3.Y/c1-8-28(4)21(20-33)11-13-29(5)24(28)12-14-31(7)25(29)10-9-22-23-19-27(2,3)15-17-32(23,26(34)35)18-16-30(22,31)6;/h9,21,23-25,33H,8,10-20H2,1-7H3,(H,34,35);/t21-,23?,24?,25?,28-,29+,30-,31-,32+;/m1./s1
InChIKeyVQFBKVFMTBXPDK-HCBUGPGFSA-N
XLogP7.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium with MolForge

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Related Compounds

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 90800664
sodium;(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;hydride
CID 173298670
(4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;(4aS,6aS,6bR,9R,10S,12aR)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 159422450
(4aS,6aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 142319364
(4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 130322812
(1S,2S,5S,10S,14R,15R,18R,21R,22R)-1,2,8,8,15,21-hexamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid
CID 162987188
(4aS,6aR,6aS,6bR,8aS,9S,10S,12aR,14bS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162995320
10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 14240904
ethyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 24721023
(4aS,6aR,6aR,6bR,8aS,10R,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956511
(4aS,6aR,6bS,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 166045615
(4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 98233492

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium?
The IUPAC name of (4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium (CID 58091728) is (4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium.
What is the SMILES notation for (4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium?
The canonical SMILES for (4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium is CC[C@@]1(C)C2CC[C@]3(C)C(CC=C4C5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1CO.[Y].
What is the InChIKey of (4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium?
The InChIKey is VQFBKVFMTBXPDK-HCBUGPGFSA-N. The full InChI is InChI=1S/C32H52O3.Y/c1-8-28(4)21(20-33)11-13-29(5)24(28)12-14-31(7)25(29)10-9-22-23-19-27(2,3)15-17-32(23,26(34)35)18-16-30(22,31)6;/h9,21,23-25,33H,8,10-20H2,1-7H3,(H,34,35);/t21-,23?,24?,25?,28-,29+,30-,31-,32+;/m1./s1.
What are the key properties of (4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium?
(4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium has a molecular weight of 573.67 g/mol, XLogP of 7.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,6bR,9S,10S,12aS)-9-ethyl-10-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;yttrium is sourced from PubChem (CID 58091728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).