[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate

C57H94O33 — CID 90227335

About [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate

[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate (PubChem CID 90227335) has the molecular formula C57H94O33 and a molecular weight of 1307.35 g/mol. Its IUPAC name is [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate.

Molecular Properties

• Compound Name: [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate
• PubChem CID: 90227335
• Molecular Formula: C57H94O33
• Molecular Weight: 1307.35 g/mol
• Exact Mass: 1306.57
• IUPAC Name: [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate
• SMILES: C=C1C[C@@]2(C)CCC3[C@](C)(C(=O)OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(CO)C(O)C(O)C4O)CCC[C@@]3(C)[C@@H]2CC[C@@]1(C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C57H94O33/c1-20-13-54(2)11-7-28-55(3,27(54)8-12-57(20,5)90-52-46(88-50-42(77)38(73)32(67)24(17-61)82-50)44(34(69)26(19-63)84-52)86-48-40(75)36(71)30(65)22(15-59)80-48)9-6-10-56(28,4)53(78)89-51-45(87-49-41(76)37(72)31(66)23(16-60)81-49)43(33(68)25(18-62)83-51)85-47-39(74)35(70)29(64)21(14-58)79-47/h21-52,58-77H,1,6-19H2,2-5H3/t21?,22?,23?,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,54-,55+,56-,57-/m1/s1
• InChIKey: CFANBMIPKGITLM-UJBJTMHDSA-N
• XLogP: -8.83
• TPSA: 532.43 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 33
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.35
LogP ≤ 5	-8.83
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate?

The IUPAC name of [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate (CID 90227335) is [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate.

What is the SMILES notation for [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate?

The canonical SMILES for [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate is C=C1C[C@@]2(C)CCC3[C@](C)(C(=O)OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(CO)C(O)C(O)C4O)CCC[C@@]3(C)[C@@H]2CC[C@@]1(C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate?

The InChIKey is CFANBMIPKGITLM-UJBJTMHDSA-N. The full InChI is InChI=1S/C57H94O33/c1-20-13-54(2)11-7-28-55(3,27(54)8-12-57(20,5)90-52-46(88-50-42(77)38(73)32(67)24(17-61)82-50)44(34(69)26(19-63)84-52)86-48-40(75)36(71)30(65)22(15-59)80-48)9-6-10-56(28,4)53(78)89-51-45(87-49-41(76)37(72)31(66)23(16-60)81-49)43(33(68)25(18-62)83-51)85-47-39(74)35(70)29(64)21(14-58)79-47/h21-52,58-77H,1,6-19H2,2-5H3/t21?,22?,23?,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,54-,55+,56-,57-/m1/s1.

What are the key properties of [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate?

[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate has a molecular weight of 1307.35 g/mol, XLogP of -8.83, 18 rotatable bonds, 20 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (4R,6aR,9R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate is sourced from PubChem (CID 90227335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).