[(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C75H119NO40 — CID 123163777

About [(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 123163777) has the molecular formula C75H119NO40 and a molecular weight of 1674.74 g/mol. Its IUPAC name is [(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 123163777
• Molecular Formula: C75H119NO40
• Molecular Weight: 1674.74 g/mol
• Exact Mass: 1673.73
• IUPAC Name: [(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1O[C@@H](OC2C(O)[C@@H](NC(=O)CO[C@@H]3OC(CO)C(O)C3O)[C@@H](CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(C)(C=O)[C@@H]5CC[C@@]4(C)C2(C)C[C@H]3O)C(O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O[C@@H]2OC[C@@](O)(CO)C2O)C1O
• InChI: InChI=1S/C75H119NO40/c1-28-54(111-62-53(97)55(32(83)22-102-62)112-67-59(98)74(100,26-81)27-105-67)48(92)52(96)63(106-28)114-57-46(90)42(76-41(86)24-104-60-50(94)45(89)36(20-79)108-60)34(18-77)107-66(57)116-68(99)75-15-14-69(2,3)16-30(75)29-8-9-38-70(4)12-11-40(71(5,25-80)37(70)10-13-72(38,6)73(29,7)17-39(75)85)110-65-58(115-64-51(95)47(91)44(88)35(19-78)109-64)56(33(84)23-103-65)113-61-49(93)43(87)31(82)21-101-61/h8,25,28,30-40,42-67,77-79,81-85,87-98,100H,9-24,26-27H2,1-7H3,(H,76,86)/t28?,30?,31-,32-,33-,34-,35?,36?,37-,38?,39-,40+,42+,43+,44+,45?,46?,47+,48?,49?,50?,51?,52?,53?,54+,55?,56+,57?,58?,59?,60-,61+,62+,63+,64+,65+,66+,67+,70?,71?,72-,73?,74+,75-/m1/s1
• InChIKey: BKXFRQCZOZZEQN-UQPSFMFYSA-N
• XLogP: -9.25
• TPSA: 635.75 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 40
• Rotatable Bonds: 23
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.74
LogP ≤ 5	-9.25
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 123163777) is [(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1O[C@@H](OC2C(O)[C@@H](NC(=O)CO[C@@H]3OC(CO)C(O)C3O)[C@@H](CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(C)(C=O)[C@@H]5CC[C@@]4(C)C2(C)C[C@H]3O)C(O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O[C@@H]2OC[C@@](O)(CO)C2O)C1O.

What is the InChIKey of [(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is BKXFRQCZOZZEQN-UQPSFMFYSA-N. The full InChI is InChI=1S/C75H119NO40/c1-28-54(111-62-53(97)55(32(83)22-102-62)112-67-59(98)74(100,26-81)27-105-67)48(92)52(96)63(106-28)114-57-46(90)42(76-41(86)24-104-60-50(94)45(89)36(20-79)108-60)34(18-77)107-66(57)116-68(99)75-15-14-69(2,3)16-30(75)29-8-9-38-70(4)12-11-40(71(5,25-80)37(70)10-13-72(38,6)73(29,7)17-39(75)85)110-65-58(115-64-51(95)47(91)44(88)35(19-78)109-64)56(33(84)23-103-65)113-61-49(93)43(87)31(82)21-101-61/h8,25,28,30-40,42-67,77-79,81-85,87-98,100H,9-24,26-27H2,1-7H3,(H,76,86)/t28?,30?,31-,32-,33-,34-,35?,36?,37-,38?,39-,40+,42+,43+,44+,45?,46?,47+,48?,49?,50?,51?,52?,53?,54+,55?,56+,57?,58?,59?,60-,61+,62+,63+,64+,65+,66+,67+,70?,71?,72-,73?,74+,75-/m1/s1.

What are the key properties of [(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1674.74 g/mol, XLogP of -9.25, 23 rotatable bonds, 22 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 123163777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).