2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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

C49H71NO14 — CID 90654919

IUPAC2-[[(2R,3S,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C49H71NO14/c1-44(2)18-20-49(43(60)64-42-38(56)36(54)35(53)30(62-42)23-50-39(57)25-10-8-9-11-26(25)40(58)59)21-19-47(6)27(28(49)22-44)12-13-32-46(5)16-15-33(45(3,4)31(46)14-17-48(32,47)7)63-41-37(55)34(52)29(51)24-61-41/h8-12,28-38,41-42,51-56H,13-24H2,1-7H3,(H,50,57)(H,58,59)/t28-,29-,30+,31-,32+,33-,34-,35+,36-,37+,38+,41-,42-,46-,47+,48+,49-/m0/s1
InChIKeyYSSWZCSWIRMVMC-PQSGURLOSA-N
MW898.10 g/mol
LogP4.09
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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 90654919) has the molecular formula C49H71NO14 and a molecular weight of 898.10 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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 CID90654919
Molecular FormulaC49H71NO14
Molecular Weight898.10 g/mol
Exact Mass897.49
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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C49H71NO14/c1-44(2)18-20-49(43(60)64-42-38(56)36(54)35(53)30(62-42)23-50-39(57)25-10-8-9-11-26(25)40(58)59)21-19-47(6)27(28(49)22-44)12-13-32-46(5)16-15-33(45(3,4)31(46)14-17-48(32,47)7)63-41-37(55)34(52)29(51)24-61-41/h8-12,28-38,41-42,51-56H,13-24H2,1-7H3,(H,50,57)(H,58,59)/t28-,29-,30+,31-,32+,33-,34-,35+,36-,37+,38+,41-,42-,46-,47+,48+,49-/m0/s1
InChIKeyYSSWZCSWIRMVMC-PQSGURLOSA-N
XLogP4.09
TPSA241.77 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.10
LogP ≤ 54.09
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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 90654919) 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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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]6OC[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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 YSSWZCSWIRMVMC-PQSGURLOSA-N. The full InChI is InChI=1S/C49H71NO14/c1-44(2)18-20-49(43(60)64-42-38(56)36(54)35(53)30(62-42)23-50-39(57)25-10-8-9-11-26(25)40(58)59)21-19-47(6)27(28(49)22-44)12-13-32-46(5)16-15-33(45(3,4)31(46)14-17-48(32,47)7)63-41-37(55)34(52)29(51)24-61-41/h8-12,28-38,41-42,51-56H,13-24H2,1-7H3,(H,50,57)(H,58,59)/t28-,29-,30+,31-,32+,33-,34-,35+,36-,37+,38+,41-,42-,46-,47+,48+,49-/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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 898.10 g/mol, XLogP of 4.09, 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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 90654919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).