(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid

C26H38O5 — CID 23425819

IUPAC(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid
SMILESCC(=O)C1=CC[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C(=O)O)[C@H]3C[C@H](O)[C@]2(C)[C@H]1C=O
InChIInChI=1S/C26H38O5/c1-15(28)16-7-8-19-24(4)12-9-18-23(2,3)10-6-11-26(18,22(30)31)20(24)13-21(29)25(19,5)17(16)14-27/h7,14,17-21,29H,6,8-13H2,1-5H3,(H,30,31)/t17-,18-,19-,20-,21-,24-,25+,26+/m0/s1
InChIKeySPOISULDDRRXPB-URFNAOMASA-N
MW430.59 g/mol
LogP4.42
Rot. Bonds3

About (4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid

(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid (PubChem CID 23425819) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is (4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid
PubChem CID23425819
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid
SMILESCC(=O)C1=CC[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C(=O)O)[C@H]3C[C@H](O)[C@]2(C)[C@H]1C=O
InChIInChI=1S/C26H38O5/c1-15(28)16-7-8-19-24(4)12-9-18-23(2,3)10-6-11-26(18,22(30)31)20(24)13-21(29)25(19,5)17(16)14-27/h7,14,17-21,29H,6,8-13H2,1-5H3,(H,30,31)/t17-,18-,19-,20-,21-,24-,25+,26+/m0/s1
InChIKeySPOISULDDRRXPB-URFNAOMASA-N
XLogP4.42
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid with MolForge

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Related Compounds

(1R,4aS,4bR,6aR,10aS,10bR,12S,12aS)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde
CID 50987575
[(4aR,6S,6aS,7R,10bR)-8-acetyl-7-formyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 162918684
(8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate
CID 163111152
methyl (1R,4aS,4bR,6aS,10aS,10bR,12S,12aS)-12-acetyloxy-1-formyl-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carboxylate
CID 162898708
(7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl)methyl acetate
CID 163122736
[(1R,4aR,4bR,6R,6aS,7R,10aS,10bR,12aR)-7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl]methyl acetate
CID 163122737
(8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate
CID 5231784
(1S,8aS)-1-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 50908573
(5aS,5bR,7aS,11aS,11bS,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
CID 163013496
(1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol
CID 10525181
(1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carbaldehyde
CID 11709047
(13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl) acetate
CID 163113265

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid?
The IUPAC name of (4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid (CID 23425819) is (4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid.
What is the SMILES notation for (4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid?
The canonical SMILES for (4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid is CC(=O)C1=CC[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C(=O)O)[C@H]3C[C@H](O)[C@]2(C)[C@H]1C=O.
What is the InChIKey of (4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid?
The InChIKey is SPOISULDDRRXPB-URFNAOMASA-N. The full InChI is InChI=1S/C26H38O5/c1-15(28)16-7-8-19-24(4)12-9-18-23(2,3)10-6-11-26(18,22(30)31)20(24)13-21(29)25(19,5)17(16)14-27/h7,14,17-21,29H,6,8-13H2,1-5H3,(H,30,31)/t17-,18-,19-,20-,21-,24-,25+,26+/m0/s1.
What are the key properties of (4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid?
(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid has a molecular weight of 430.59 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid is sourced from PubChem (CID 23425819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).