(3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

C29H46O13 — CID 155522951

About (3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

(3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 155522951) has the molecular formula C29H46O13 and a molecular weight of 602.67 g/mol. Its IUPAC name is (3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• PubChem CID: 155522951
• Molecular Formula: C29H46O13
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.29
• IUPAC Name: (3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](C(C)C)C[C@H](OC(=O)C[C@](C)(O)CC(=O)O)[C@]3(C)[C@@H](O)CC=C(C)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C29H46O13/c1-13(2)16-9-19(41-21(34)11-28(5,38)10-20(32)33)29(6)18(31)8-7-14(3)22(29)26(16)42-27-25(37)24(36)23(35)17(40-27)12-39-15(4)30/h7,13,16-19,22-27,31,35-38H,8-12H2,1-6H3,(H,32,33)/t16-,17+,18-,19-,22-,23+,24-,25+,26+,27-,28+,29-/m0/s1
• InChIKey: UUNJEUVFLLIEST-OGIFACMOSA-N
• XLogP: 0.28
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The IUPAC name of (3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 155522951) is (3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for (3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The canonical SMILES for (3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](C(C)C)C[C@H](OC(=O)C[C@](C)(O)CC(=O)O)[C@]3(C)[C@@H](O)CC=C(C)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The InChIKey is UUNJEUVFLLIEST-OGIFACMOSA-N. The full InChI is InChI=1S/C29H46O13/c1-13(2)16-9-19(41-21(34)11-28(5,38)10-20(32)33)29(6)18(31)8-7-14(3)22(29)26(16)42-27-25(37)24(36)23(35)17(40-27)12-39-15(4)30/h7,13,16-19,22-27,31,35-38H,8-12H2,1-6H3,(H,32,33)/t16-,17+,18-,19-,22-,23+,24-,25+,26+,27-,28+,29-/m0/s1.

What are the key properties of (3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

(3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 602.67 g/mol, XLogP of 0.28, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 155522951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).