[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate

C31H50O13 — CID 122550465

About [(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate

[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate (PubChem CID 122550465) has the molecular formula C31H50O13 and a molecular weight of 630.73 g/mol. Its IUPAC name is [(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
• PubChem CID: 122550465
• Molecular Formula: C31H50O13
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.33
• IUPAC Name: [(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
• SMILES: C=C1CC[C@@H]2[C@](CO[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)(CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)C1
• InChI: InChI=1S/C31H50O13/c1-15-5-6-19-29(2)8-4-9-30(3,28(40)44-27-25(39)23(37)21(35)17(13-33)43-27)18(29)7-10-31(19,11-15)14-41-26-24(38)22(36)20(34)16(12-32)42-26/h16-27,32-39H,1,4-14H2,2-3H3/t16?,17?,18-,19-,20+,21+,22?,23?,24-,25-,26+,27-,29+,30+,31+/m0/s1
• InChIKey: BPVCVUYMJGDOEY-TWFIBTMTSA-N
• XLogP: -0.90
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate?

The IUPAC name of [(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate (CID 122550465) is [(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate.

What is the SMILES notation for [(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate?

The canonical SMILES for [(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate is C=C1CC[C@@H]2[C@](CO[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)(CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)C1.

What is the InChIKey of [(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate?

The InChIKey is BPVCVUYMJGDOEY-TWFIBTMTSA-N. The full InChI is InChI=1S/C31H50O13/c1-15-5-6-19-29(2)8-4-9-30(3,28(40)44-27-25(39)23(37)21(35)17(13-33)43-27)18(29)7-10-31(19,11-15)14-41-26-24(38)22(36)20(34)16(12-32)42-26/h16-27,32-39H,1,4-14H2,2-3H3/t16?,17?,18-,19-,20+,21+,22?,23?,24-,25-,26+,27-,29+,30+,31+/m0/s1.

What are the key properties of [(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate?

[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate has a molecular weight of 630.73 g/mol, XLogP of -0.90, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 122550465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).