2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid

C50H73NO14 — CID 90654921

IUPAC2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid
SMILESC[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CNC(=O)c7ccccc7C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C50H73NO14/c1-25-34(52)36(54)38(56)42(62-25)64-33-16-17-47(6)31(46(33,4)5)15-18-49(8)32(47)14-13-28-29-23-45(2,3)19-21-50(29,22-20-48(28,49)7)44(61)65-43-39(57)37(55)35(53)30(63-43)24-51-40(58)26-11-9-10-12-27(26)41(59)60/h9-13,25,29-39,42-43,52-57H,14-24H2,1-8H3,(H,51,58)(H,59,60)/t25-,29-,30+,31-,32+,33-,34+,35+,36+,37-,38-,39+,42-,43-,47-,48+,49+,50-/m0/s1
InChIKeyLAUAZYBITDRUOT-XWKGMBNOSA-N
MW912.13 g/mol
LogP4.48
Rot. Bonds8

About 2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid

2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid (PubChem CID 90654921) has the molecular formula C50H73NO14 and a molecular weight of 912.13 g/mol. Its IUPAC name is 2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid
PubChem CID90654921
Molecular FormulaC50H73NO14
Molecular Weight912.13 g/mol
Exact Mass911.50
IUPAC Name2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid
SMILESC[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CNC(=O)c7ccccc7C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C50H73NO14/c1-25-34(52)36(54)38(56)42(62-25)64-33-16-17-47(6)31(46(33,4)5)15-18-49(8)32(47)14-13-28-29-23-45(2,3)19-21-50(29,22-20-48(28,49)7)44(61)65-43-39(57)37(55)35(53)30(63-43)24-51-40(58)26-11-9-10-12-27(26)41(59)60/h9-13,25,29-39,42-43,52-57H,14-24H2,1-8H3,(H,51,58)(H,59,60)/t25-,29-,30+,31-,32+,33-,34+,35+,36+,37-,38-,39+,42-,43-,47-,48+,49+,50-/m0/s1
InChIKeyLAUAZYBITDRUOT-XWKGMBNOSA-N
XLogP4.48
TPSA241.77 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.13
LogP ≤ 54.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid (CID 90654921) is 2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid is C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CNC(=O)c7ccccc7C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid?
The InChIKey is LAUAZYBITDRUOT-XWKGMBNOSA-N. The full InChI is InChI=1S/C50H73NO14/c1-25-34(52)36(54)38(56)42(62-25)64-33-16-17-47(6)31(46(33,4)5)15-18-49(8)32(47)14-13-28-29-23-45(2,3)19-21-50(29,22-20-48(28,49)7)44(61)65-43-39(57)37(55)35(53)30(63-43)24-51-40(58)26-11-9-10-12-27(26)41(59)60/h9-13,25,29-39,42-43,52-57H,14-24H2,1-8H3,(H,51,58)(H,59,60)/t25-,29-,30+,31-,32+,33-,34+,35+,36+,37-,38-,39+,42-,43-,47-,48+,49+,50-/m0/s1.
What are the key properties of 2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid?
2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid has a molecular weight of 912.13 g/mol, XLogP of 4.48, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 90654921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).