potassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate

C31H49KO6S — CID 101196972

IUPACpotassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate
SMILESCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.[K+]
InChIInChI=1S/C31H50O6S.K/c1-26(2)22-11-14-31(7)23(29(22,5)13-12-24(26)37-38(33,34)35)10-9-20-21-19-28(4,25(32)36-8)16-15-27(21,3)17-18-30(20,31)6;/h9,21-24H,10-19H2,1-8H3,(H,33,34,35);/q;+1/p-1/t21-,22-,23+,24?,27+,28-,29-,30+,31+;/m0./s1
InChIKeyLCQFBLWIKYLINQ-JWFUJJKQSA-M
MW588.89 g/mol
LogP3.81
Rot. Bonds3

About potassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate

potassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate (PubChem CID 101196972) has the molecular formula C31H49KO6S and a molecular weight of 588.89 g/mol. Its IUPAC name is potassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate.

Molecular Properties

Compound Namepotassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate
PubChem CID101196972
Molecular FormulaC31H49KO6S
Molecular Weight588.89 g/mol
Exact Mass588.29
IUPAC Namepotassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate
SMILESCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.[K+]
InChIInChI=1S/C31H50O6S.K/c1-26(2)22-11-14-31(7)23(29(22,5)13-12-24(26)37-38(33,34)35)10-9-20-21-19-28(4,25(32)36-8)16-15-27(21,3)17-18-30(20,31)6;/h9,21-24H,10-19H2,1-8H3,(H,33,34,35);/q;+1/p-1/t21-,22-,23+,24?,27+,28-,29-,30+,31+;/m0./s1
InChIKeyLCQFBLWIKYLINQ-JWFUJJKQSA-M
XLogP3.81
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.89
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze potassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate with MolForge

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Related Compounds

methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 70603389
methyl (2S,4aS,6aS,6bR,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 20975221
methyl (2S,4aS,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 162698743
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylsulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 15549043
[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 51398128
[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 13019941
[(3S,6aR,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 5318302
methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-diacetyloxy-5-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyoxane-2-carboxylate
CID 11766624
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-(carboxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 67830076
[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 87104692
(3S,6aR,6bS,8aR,12aS,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene
CID 24810892
(4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 67868321

Frequently Asked Questions

What is the IUPAC name of potassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate?
The IUPAC name of potassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate (CID 101196972) is potassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate.
What is the SMILES notation for potassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate?
The canonical SMILES for potassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate is COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.[K+].
What is the InChIKey of potassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate?
The InChIKey is LCQFBLWIKYLINQ-JWFUJJKQSA-M. The full InChI is InChI=1S/C31H50O6S.K/c1-26(2)22-11-14-31(7)23(29(22,5)13-12-24(26)37-38(33,34)35)10-9-20-21-19-28(4,25(32)36-8)16-15-27(21,3)17-18-30(20,31)6;/h9,21-24H,10-19H2,1-8H3,(H,33,34,35);/q;+1/p-1/t21-,22-,23+,24?,27+,28-,29-,30+,31+;/m0./s1.
What are the key properties of potassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate?
potassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate has a molecular weight of 588.89 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] sulfate is sourced from PubChem (CID 101196972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).