(2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid

C46H79N3O12 — CID 170793111

About (2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid

(2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid (PubChem CID 170793111) has the molecular formula C46H79N3O12 and a molecular weight of 866.15 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid
• PubChem CID: 170793111
• Molecular Formula: C46H79N3O12
• Molecular Weight: 866.15 g/mol
• Exact Mass: 865.57
• IUPAC Name: (2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid
• SMILES: CO[C@@](C[C@@H](C)CN(C)[C@@H](CO)CCCN1CCCC1)(OC(=O)c1ccccc1)[C@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O
• InChI: InChI=1S/C46H79N3O12/c1-30(28-48(9)36(29-50)20-17-23-49-21-15-16-22-49)26-46(56-11,61-44(54)35-18-13-12-14-19-35)42(60-38-25-37(47(7)8)24-31(2)57-38)32(3)40(33(4)43(52)53)59-39-27-45(6,55-10)41(51)34(5)58-39/h12-14,18-19,30-34,36-42,50-51H,15-17,20-29H2,1-11H3,(H,52,53)/t30-,31-,32+,33-,34+,36-,37+,38?,39+,40+,41+,42-,45-,46+/m1/s1
• InChIKey: MCNUEDJSFKEMMX-ROLKUHQGSA-N
• XLogP: 4.86
• TPSA: 169.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.15
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid?

The IUPAC name of (2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid (CID 170793111) is (2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid.

What is the SMILES notation for (2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid?

The canonical SMILES for (2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid is CO[C@@](C[C@@H](C)CN(C)[C@@H](CO)CCCN1CCCC1)(OC(=O)c1ccccc1)[C@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O.

What is the InChIKey of (2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid?

The InChIKey is MCNUEDJSFKEMMX-ROLKUHQGSA-N. The full InChI is InChI=1S/C46H79N3O12/c1-30(28-48(9)36(29-50)20-17-23-49-21-15-16-22-49)26-46(56-11,61-44(54)35-18-13-12-14-19-35)42(60-38-25-37(47(7)8)24-31(2)57-38)32(3)40(33(4)43(52)53)59-39-27-45(6,55-10)41(51)34(5)58-39/h12-14,18-19,30-34,36-42,50-51H,15-17,20-29H2,1-11H3,(H,52,53)/t30-,31-,32+,33-,34+,36-,37+,38?,39+,40+,41+,42-,45-,46+/m1/s1.

What are the key properties of (2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid?

(2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid has a molecular weight of 866.15 g/mol, XLogP of 4.86, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid is sourced from PubChem (CID 170793111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).