(1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid

C30H48O6 — CID 50900035

IUPAC(1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(C(=O)CC4[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H48O6/c1-25(2)12-14-30(24(34)35)15-13-29(7)23(18(30)17-25)19(31)16-21-27(5,10-9-22(32)33)20(26(3,4)36)8-11-28(21,29)6/h18,20-21,23,36H,8-17H2,1-7H3,(H,32,33)(H,34,35)/t18-,20-,21?,23?,27-,28+,29+,30-/m0/s1
InChIKeyOZIATFDLBHPFDD-FOFBQAJGSA-N
MW504.71 g/mol
LogP5.95
Rot. Bonds5

About (1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid

(1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid (PubChem CID 50900035) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is (1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid
PubChem CID50900035
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name(1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(C(=O)CC4[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H48O6/c1-25(2)12-14-30(24(34)35)15-13-29(7)23(18(30)17-25)19(31)16-21-27(5,10-9-22(32)33)20(26(3,4)36)8-11-28(21,29)6/h18,20-21,23,36H,8-17H2,1-7H3,(H,32,33)(H,34,35)/t18-,20-,21?,23?,27-,28+,29+,30-/m0/s1
InChIKeyOZIATFDLBHPFDD-FOFBQAJGSA-N
XLogP5.95
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid with MolForge

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Related Compounds

(4aS,6aR,6aR,6bR,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylic acid
CID 123806204
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 160620027
CID 176693223
CID 176693223
3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 70698208
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 58458496
methyl (4aS,6aR,6bR,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 146158388
methyl (4aS,6aR,6bR,10S,12aR,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 71650752
3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid
CID 101394720
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide
CID 66775344
methyl (4aS,6aR,6aR,6bR,8aR,11E,12aR,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,12,13,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 58458427
(4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 147072186
N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide
CID 87200343

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid?
The IUPAC name of (1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid (CID 50900035) is (1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid.
What is the SMILES notation for (1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid?
The canonical SMILES for (1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(C(=O)CC4[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid?
The InChIKey is OZIATFDLBHPFDD-FOFBQAJGSA-N. The full InChI is InChI=1S/C30H48O6/c1-25(2)12-14-30(24(34)35)15-13-29(7)23(18(30)17-25)19(31)16-21-27(5,10-9-22(32)33)20(26(3,4)36)8-11-28(21,29)6/h18,20-21,23,36H,8-17H2,1-7H3,(H,32,33)(H,34,35)/t18-,20-,21?,23?,27-,28+,29+,30-/m0/s1.
What are the key properties of (1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid?
(1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid has a molecular weight of 504.71 g/mol, XLogP of 5.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid is sourced from PubChem (CID 50900035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).