(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

C25H29NO9 — CID 96544873

About (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (PubChem CID 96544873) has the molecular formula C25H29NO9 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

Molecular Properties

• Compound Name: (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
• PubChem CID: 96544873
• Molecular Formula: C25H29NO9
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.18
• IUPAC Name: (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
• SMILES: COc1c(O)c(CN2CC[C@@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
• InChI: InChI=1S/C25H29NO9/c1-33-23-18(28)14(10-26-8-7-13(9-26)12-5-3-2-4-6-12)16-17(20(23)30)22-24(35-25(16)32)21(31)19(29)15(11-27)34-22/h2-6,13,15,19,21-22,24,27-31H,7-11H2,1H3/t13-,15-,19-,21+,22+,24-/m1/s1
• InChIKey: ZVISHGGRQSHCBS-LZKCXYJBSA-N
• XLogP: 0.79
• TPSA: 149.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?

The IUPAC name of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (CID 96544873) is (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

What is the SMILES notation for (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?

The canonical SMILES for (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is COc1c(O)c(CN2CC[C@@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O.

What is the InChIKey of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?

The InChIKey is ZVISHGGRQSHCBS-LZKCXYJBSA-N. The full InChI is InChI=1S/C25H29NO9/c1-33-23-18(28)14(10-26-8-7-13(9-26)12-5-3-2-4-6-12)16-17(20(23)30)22-24(35-25(16)32)21(31)19(29)15(11-27)34-22/h2-6,13,15,19,21-22,24,27-31H,7-11H2,1H3/t13-,15-,19-,21+,22+,24-/m1/s1.

What are the key properties of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?

(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one has a molecular weight of 487.51 g/mol, XLogP of 0.79, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is sourced from PubChem (CID 96544873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).