[(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate

C52H75NO13 — CID 162985805

About [(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate

[(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate (PubChem CID 162985805) has the molecular formula C52H75NO13 and a molecular weight of 922.17 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate
• PubChem CID: 162985805
• Molecular Formula: C52H75NO13
• Molecular Weight: 922.17 g/mol
• Exact Mass: 921.52
• IUPAC Name: [(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate
• SMILES: CCC[C@H](CCC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@](O)(C=C[C@H]2NC[C@H](C)O)[C@@H]1OC(=O)/C(=C/c1ccc(O)c(OC)c1)C[C@@H]1c2cc(CCO)ccc2CC[C@H]1CO)[C@H]1CC[C@@H](CC(C)C)[C@@H](O)C1
• InChI: InChI=1S/C52H75NO13/c1-6-7-34(36-12-13-37(22-30(2)3)44(58)27-36)15-17-46(59)64-49-47(60)48-42(53-28-31(4)56)18-20-52(62,66-48)50(49)65-51(61)39(23-33-9-16-43(57)45(25-33)63-5)26-41-38(29-55)14-11-35-10-8-32(19-21-54)24-40(35)41/h8-10,16,18,20,23-25,30-31,34,36-38,41-42,44,47-50,53-58,60,62H,6-7,11-15,17,19,21-22,26-29H2,1-5H3/b39-23+/t31-,34+,36-,37-,38-,41-,42+,44-,47-,48-,49+,50+,52+/m0/s1
• InChIKey: UYQKPPFMICPKOB-FWXAUQEISA-N
• XLogP: 5.25
• TPSA: 224.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	922.17
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate?

The IUPAC name of [(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate (CID 162985805) is [(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate.

What is the SMILES notation for [(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate?

The canonical SMILES for [(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate is CCC[C@H](CCC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@](O)(C=C[C@H]2NC[C@H](C)O)[C@@H]1OC(=O)/C(=C/c1ccc(O)c(OC)c1)C[C@@H]1c2cc(CCO)ccc2CC[C@H]1CO)[C@H]1CC[C@@H](CC(C)C)[C@@H](O)C1.

What is the InChIKey of [(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate?

The InChIKey is UYQKPPFMICPKOB-FWXAUQEISA-N. The full InChI is InChI=1S/C52H75NO13/c1-6-7-34(36-12-13-37(22-30(2)3)44(58)27-36)15-17-46(59)64-49-47(60)48-42(53-28-31(4)56)18-20-52(62,66-48)50(49)65-51(61)39(23-33-9-16-43(57)45(25-33)63-5)26-41-38(29-55)14-11-35-10-8-32(19-21-54)24-40(35)41/h8-10,16,18,20,23-25,30-31,34,36-38,41-42,44,47-50,53-58,60,62H,6-7,11-15,17,19,21-22,26-29H2,1-5H3/b39-23+/t31-,34+,36-,37-,38-,41-,42+,44-,47-,48-,49+,50+,52+/m0/s1.

What are the key properties of [(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate?

[(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate has a molecular weight of 922.17 g/mol, XLogP of 5.25, 21 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate is sourced from PubChem (CID 162985805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).