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

C87H141NO44 — CID 170199357

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

[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[3,5-dihydroxy-6-methyl-4-(2,3,4-trihydroxycyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-10-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-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 170199357) has the molecular formula C87H141NO44 and a molecular weight of 1905.05 g/mol. Its IUPAC name is [3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[3,5-dihydroxy-6-methyl-4-(2,3,4-trihydroxycyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-10-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-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: [3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[3,5-dihydroxy-6-methyl-4-(2,3,4-trihydroxycyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-10-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-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: 170199357
• Molecular Formula: C87H141NO44
• Molecular Weight: 1905.05 g/mol
• Exact Mass: 1903.88
• IUPAC Name: [3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[3,5-dihydroxy-6-methyl-4-(2,3,4-trihydroxycyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-10-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-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: CC1OC(OC2C(C)OC(OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)NC(C)(CO)CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)C(OC3OC(C)C(OC4OCC(O)C(OC5OC(CO)C(O)C(C)C5O)C4O)C(O)C3O)C2O)C(O)C(OC2CCC(O)C(O)C2O)C1O
• InChI: InChI=1S/C87H141NO44/c1-31-47(98)41(24-89)122-74(48(31)99)127-65-39(96)27-117-73(61(65)112)125-63-33(3)119-75(58(109)55(63)106)130-69-59(110)64(126-77-62(113)66(49(100)32(2)118-77)121-40-14-13-37(94)50(101)52(40)103)34(4)120-78(69)132-80(115)87-21-20-81(5,6)22-36(87)35-12-15-44-83(8)18-17-46(84(9,30-93)43(83)16-19-85(44,10)86(35,11)23-45(87)97)124-79-70(131-76-57(108)54(105)53(104)42(25-90)123-76)67(128-72-56(107)51(102)38(95)26-116-72)60(111)68(129-79)71(114)88-82(7,28-91)29-92/h12,30-34,36-70,72-79,89-92,94-113H,13-29H2,1-11H3,(H,88,114)/t31?,32?,33?,34?,36?,37?,38?,39?,40?,41?,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?,68?,69?,70?,72?,73?,74?,75?,76?,77?,78?,79?,83+,84+,85-,86-,87-/m1/s1
• InChIKey: BVEZLRODVXYNQV-BPORDPFNSA-N
• XLogP: -8.82
• TPSA: 705.67 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 44
• Rotatable Bonds: 25
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1905.05
LogP ≤ 5	-8.82
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	44

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 [3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[3,5-dihydroxy-6-methyl-4-(2,3,4-trihydroxycyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-10-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-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 [3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[3,5-dihydroxy-6-methyl-4-(2,3,4-trihydroxycyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-10-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-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 170199357) is [3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[3,5-dihydroxy-6-methyl-4-(2,3,4-trihydroxycyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-10-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-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 [3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[3,5-dihydroxy-6-methyl-4-(2,3,4-trihydroxycyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-10-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-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 [3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[3,5-dihydroxy-6-methyl-4-(2,3,4-trihydroxycyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-10-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-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 CC1OC(OC2C(C)OC(OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)NC(C)(CO)CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)C(OC3OC(C)C(OC4OCC(O)C(OC5OC(CO)C(O)C(C)C5O)C4O)C(O)C3O)C2O)C(O)C(OC2CCC(O)C(O)C2O)C1O.

What is the InChIKey of [3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[3,5-dihydroxy-6-methyl-4-(2,3,4-trihydroxycyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-10-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-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 BVEZLRODVXYNQV-BPORDPFNSA-N. The full InChI is InChI=1S/C87H141NO44/c1-31-47(98)41(24-89)122-74(48(31)99)127-65-39(96)27-117-73(61(65)112)125-63-33(3)119-75(58(109)55(63)106)130-69-59(110)64(126-77-62(113)66(49(100)32(2)118-77)121-40-14-13-37(94)50(101)52(40)103)34(4)120-78(69)132-80(115)87-21-20-81(5,6)22-36(87)35-12-15-44-83(8)18-17-46(84(9,30-93)43(83)16-19-85(44,10)86(35,11)23-45(87)97)124-79-70(131-76-57(108)54(105)53(104)42(25-90)123-76)67(128-72-56(107)51(102)38(95)26-116-72)60(111)68(129-79)71(114)88-82(7,28-91)29-92/h12,30-34,36-70,72-79,89-92,94-113H,13-29H2,1-11H3,(H,88,114)/t31?,32?,33?,34?,36?,37?,38?,39?,40?,41?,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?,68?,69?,70?,72?,73?,74?,75?,76?,77?,78?,79?,83+,84+,85-,86-,87-/m1/s1.

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

[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[3,5-dihydroxy-6-methyl-4-(2,3,4-trihydroxycyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-10-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-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 1905.05 g/mol, XLogP of -8.82, 25 rotatable bonds, 25 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[3,5-dihydroxy-6-methyl-4-(2,3,4-trihydroxycyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-10-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-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 170199357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).