[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate

C54H88O33S — CID 122677541

About [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate

[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate (PubChem CID 122677541) has the molecular formula C54H88O33S and a molecular weight of 1297.33 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] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-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] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
• PubChem CID: 122677541
• Molecular Formula: C54H88O33S
• Molecular Weight: 1297.33 g/mol
• Exact Mass: 1296.49
• IUPAC Name: [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
• SMILES: C=C1CC[C@@H]2C(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)(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@]32S)C1
• InChI: InChI=1S/C54H88O33S/c1-18-4-5-26-53(10-18,17-76-49-43(85-47-39(73)35(69)29(63)21(13-57)79-47)41(31(65)23(15-59)81-49)83-45-37(71)33(67)27(61)19(11-55)77-45)9-6-25-52(2,7-3-8-54(25,26)88)51(75)87-50-44(86-48-40(74)36(70)30(64)22(14-58)80-48)42(32(66)24(16-60)82-50)84-46-38(72)34(68)28(62)20(12-56)78-46/h19-50,55-74,88H,1,3-17H2,2H3/t19?,20?,21?,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?,52-,53?,54+/m1/s1
• InChIKey: QOGCZSNCRHSCMC-OHMRNHLSSA-N
• XLogP: -9.95
• TPSA: 532.43 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 34
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.33
LogP ≤ 5	-9.95
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-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] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate (CID 122677541) is [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-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] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-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] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate is C=C1CC[C@@H]2C(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)(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@]32S)C1.

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] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate?

The InChIKey is QOGCZSNCRHSCMC-OHMRNHLSSA-N. The full InChI is InChI=1S/C54H88O33S/c1-18-4-5-26-53(10-18,17-76-49-43(85-47-39(73)35(69)29(63)21(13-57)79-47)41(31(65)23(15-59)81-49)83-45-37(71)33(67)27(61)19(11-55)77-45)9-6-25-52(2,7-3-8-54(25,26)88)51(75)87-50-44(86-48-40(74)36(70)30(64)22(14-58)80-48)42(32(66)24(16-60)82-50)84-46-38(72)34(68)28(62)20(12-56)78-46/h19-50,55-74,88H,1,3-17H2,2H3/t19?,20?,21?,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?,52-,53?,54+/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] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate?

[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate has a molecular weight of 1297.33 g/mol, XLogP of -9.95, 19 rotatable bonds, 21 hydrogen bond donors, and 34 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] (1R,4aR,4bR)-8a-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-1-methyl-7-methylidene-4a-sulfanyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 122677541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).