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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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

C50H73NO15 — CID 90654917

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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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
SMILESCC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CNC(=O)c4ccccc4C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C50H73NO15/c1-45(2)18-20-50(44(62)66-43-39(58)36(55)34(53)29(63-43)23-51-40(59)25-10-8-9-11-26(25)41(60)61)21-19-48(6)27(28(50)22-45)12-13-32-47(5)16-15-33(46(3,4)31(47)14-17-49(32,48)7)65-42-38(57)37(56)35(54)30(24-52)64-42/h8-12,28-39,42-43,52-58H,13-24H2,1-7H3,(H,51,59)(H,60,61)/t28-,29+,30+,31-,32+,33-,34+,35-,36-,37-,38+,39+,42-,43-,47-,48+,49+,50-/m0/s1
InChIKeyOTORWUPHQWRVJN-XBBZTBEASA-N
MW928.13 g/mol
LogP3.45
Rot. Bonds9

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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 90654917) has the molecular formula C50H73NO15 and a molecular weight of 928.13 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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 CID90654917
Molecular FormulaC50H73NO15
Molecular Weight928.13 g/mol
Exact Mass927.50
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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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
SMILESCC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CNC(=O)c4ccccc4C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C50H73NO15/c1-45(2)18-20-50(44(62)66-43-39(58)36(55)34(53)29(63-43)23-51-40(59)25-10-8-9-11-26(25)41(60)61)21-19-48(6)27(28(50)22-45)12-13-32-47(5)16-15-33(46(3,4)31(47)14-17-49(32,48)7)65-42-38(57)37(56)35(54)30(24-52)64-42/h8-12,28-39,42-43,52-58H,13-24H2,1-7H3,(H,51,59)(H,60,61)/t28-,29+,30+,31-,32+,33-,34+,35-,36-,37-,38+,39+,42-,43-,47-,48+,49+,50-/m0/s1
InChIKeyOTORWUPHQWRVJN-XBBZTBEASA-N
XLogP3.45
TPSA262.00 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.13
LogP ≤ 53.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 90654917) 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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CNC(=O)c4ccccc4C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 OTORWUPHQWRVJN-XBBZTBEASA-N. The full InChI is InChI=1S/C50H73NO15/c1-45(2)18-20-50(44(62)66-43-39(58)36(55)34(53)29(63-43)23-51-40(59)25-10-8-9-11-26(25)41(60)61)21-19-48(6)27(28(50)22-45)12-13-32-47(5)16-15-33(46(3,4)31(47)14-17-49(32,48)7)65-42-38(57)37(56)35(54)30(24-52)64-42/h8-12,28-39,42-43,52-58H,13-24H2,1-7H3,(H,51,59)(H,60,61)/t28-,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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 928.13 g/mol, XLogP of 3.45, 9 rotatable bonds, 9 hydrogen bond donors, and 14 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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 90654917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).