(2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid

C27H42O6 — CID 142097908

IUPAC(2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid
SMILESCC(=O)OC[C@@]1(C(=O)O)CC[C@]2(C)C(CCC3C2(C)CCC2C(C)(C)[C@@H](O)CC[C@@]23C)C1=O
InChIInChI=1S/C27H42O6/c1-16(28)33-15-27(22(31)32)14-13-25(5)17(21(27)30)7-8-19-24(4)11-10-20(29)23(2,3)18(24)9-12-26(19,25)6/h17-20,29H,7-15H2,1-6H3,(H,31,32)/t17?,18?,19?,20-,24-,25+,26?,27-/m0/s1
InChIKeyAKBYLLVDJDXUSR-GKAOYUHQSA-N
MW462.63 g/mol
LogP4.62
Rot. Bonds3

About (2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid

(2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid (PubChem CID 142097908) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is (2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid
PubChem CID142097908
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name(2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid
SMILESCC(=O)OC[C@@]1(C(=O)O)CC[C@]2(C)C(CCC3C2(C)CCC2C(C)(C)[C@@H](O)CC[C@@]23C)C1=O
InChIInChI=1S/C27H42O6/c1-16(28)33-15-27(22(31)32)14-13-25(5)17(21(27)30)7-8-19-24(4)11-10-20(29)23(2,3)18(24)9-12-26(19,25)6/h17-20,29H,7-15H2,1-6H3,(H,31,32)/t17?,18?,19?,20-,24-,25+,26?,27-/m0/s1
InChIKeyAKBYLLVDJDXUSR-GKAOYUHQSA-N
XLogP4.62
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid with MolForge

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Related Compounds

2-[(2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl]acetic acid
CID 11283770
(2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid
CID 90996438
[(1R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicen-4a-yl]methyl acetate
CID 24754479
[(5aR,5bR,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 46397465
acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate
CID 11353678
acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate
CID 15947041
(3aR)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
CID 10182824
benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 144917844
(4aS,6aR,6aR,6bR,10S,12aR)-6a-(acetyloxymethyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 10649497
[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 142285470
[(1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl methyl carbonate
CID 176746838
[9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 90728245

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid?
The IUPAC name of (2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid (CID 142097908) is (2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid.
What is the SMILES notation for (2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid?
The canonical SMILES for (2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid is CC(=O)OC[C@@]1(C(=O)O)CC[C@]2(C)C(CCC3C2(C)CCC2C(C)(C)[C@@H](O)CC[C@@]23C)C1=O.
What is the InChIKey of (2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid?
The InChIKey is AKBYLLVDJDXUSR-GKAOYUHQSA-N. The full InChI is InChI=1S/C27H42O6/c1-16(28)33-15-27(22(31)32)14-13-25(5)17(21(27)30)7-8-19-24(4)11-10-20(29)23(2,3)18(24)9-12-26(19,25)6/h17-20,29H,7-15H2,1-6H3,(H,31,32)/t17?,18?,19?,20-,24-,25+,26?,27-/m0/s1.
What are the key properties of (2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid?
(2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid has a molecular weight of 462.63 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid is sourced from PubChem (CID 142097908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).