dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate

C34H50K2O6 — CID 44575912

IUPACdipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate
SMILESCC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@]2(C)CC[C@@](C)(C(=O)[O-])C[C@H]2[C@]1(C)CC3.[K+].[K+]
InChIInChI=1S/C34H52O6.2K/c1-29(2)23-9-8-22-21(32(23,5)14-13-25(29)40-27(37)11-10-26(35)36)12-15-34(7)24-20-31(4,28(38)39)17-16-30(24,3)18-19-33(22,34)6;;/h23-25H,8-20H2,1-7H3,(H,35,36)(H,38,39);;/q;2*+1/p-2/t23-,24+,25-,30+,31+,32+,33+,34-;;/m0../s1
InChIKeyIAFGUPSRSBVLMV-WGZQDIFRSA-L
MW632.96 g/mol
LogP-0.87
Rot. Bonds5

About dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate

dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate (PubChem CID 44575912) has the molecular formula C34H50K2O6 and a molecular weight of 632.96 g/mol. Its IUPAC name is dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate.

Molecular Properties

Compound Namedipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate
PubChem CID44575912
Molecular FormulaC34H50K2O6
Molecular Weight632.96 g/mol
Exact Mass632.29
IUPAC Namedipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate
SMILESCC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@]2(C)CC[C@@](C)(C(=O)[O-])C[C@H]2[C@]1(C)CC3.[K+].[K+]
InChIInChI=1S/C34H52O6.2K/c1-29(2)23-9-8-22-21(32(23,5)14-13-25(29)40-27(37)11-10-26(35)36)12-15-34(7)24-20-31(4,28(38)39)17-16-30(24,3)18-19-33(22,34)6;;/h23-25H,8-20H2,1-7H3,(H,35,36)(H,38,39);;/q;2*+1/p-2/t23-,24+,25-,30+,31+,32+,33+,34-;;/m0../s1
InChIKeyIAFGUPSRSBVLMV-WGZQDIFRSA-L
XLogP-0.87
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.96
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate with MolForge

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Related Compounds

[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-acetyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-2-yl]methyl acetate
CID 14353035
(2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
CID 73242192
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 24776149
disodium;(2S,4aS,6aR,6aS,10S,12aS)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 11635820
(3S,6aS,6bS,8aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 56928120
(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 11876210
(3R,4aS,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 7093736
(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 10343330
methyl (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 14506437
(2R)-2-[(3S,5S,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 162878280
(2S)-2-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 169088838
4-[(10S,13R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 42648513

Frequently Asked Questions

What is the IUPAC name of dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate?
The IUPAC name of dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate (CID 44575912) is dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate.
What is the SMILES notation for dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate?
The canonical SMILES for dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate is CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@]2(C)CC[C@@](C)(C(=O)[O-])C[C@H]2[C@]1(C)CC3.[K+].[K+].
What is the InChIKey of dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate?
The InChIKey is IAFGUPSRSBVLMV-WGZQDIFRSA-L. The full InChI is InChI=1S/C34H52O6.2K/c1-29(2)23-9-8-22-21(32(23,5)14-13-25(29)40-27(37)11-10-26(35)36)12-15-34(7)24-20-31(4,28(38)39)17-16-30(24,3)18-19-33(22,34)6;;/h23-25H,8-20H2,1-7H3,(H,35,36)(H,38,39);;/q;2*+1/p-2/t23-,24+,25-,30+,31+,32+,33+,34-;;/m0../s1.
What are the key properties of dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate?
dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate has a molecular weight of 632.96 g/mol, XLogP of -0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate is sourced from PubChem (CID 44575912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).