[(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C70H87NO13 — CID 162828733

About [(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162828733) has the molecular formula C70H87NO13 and a molecular weight of 1150.46 g/mol. Its IUPAC name is [(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162828733
• Molecular Formula: C70H87NO13
• Molecular Weight: 1150.46 g/mol
• Exact Mass: 1149.62
• IUPAC Name: [(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C(\C[C@H]2c3cc(CCO)ccc3CC[C@H]2CO)C(=O)O[C@@H]2[C@@H]3OC(=O)CC[C@H]4[C@H]5C=C[C@@]67C[C@@]89C=C(/C=C\[C@]3(O)[C@@H]3O[C@@]2(O)C=C[C@H]3NC[C@H](C)O)[C@@H](C[C@@H](C)[C@@H]8[C@H]2C=C[C@@]46[C@@H](C(CC(C)C)=C[C@H]7[C@@H]5C)[C@@H]2O)C9)ccc1O
• InChI: InChI=1S/C70H87NO13/c1-37(2)25-46-31-54-40(5)49-16-20-67(54)36-66-32-44-15-22-69(79)62-55(71-34-39(4)74)18-23-70(80,84-62)64(63(69)82-58(76)14-12-53(49)68(67)21-17-50(61(77)60(46)68)59(66)38(3)26-48(44)33-66)83-65(78)47(27-42-8-13-56(75)57(29-42)81-6)30-52-45(35-73)11-10-43-9-7-41(19-24-72)28-51(43)52/h7-9,13,15-18,20-23,27-29,31-32,37-40,45,48-50,52-55,59-64,71-75,77,79-80H,10-12,14,19,24-26,30,33-36H2,1-6H3/b22-15-,47-27+/t38-,39+,40-,45+,48+,49+,50-,52-,53+,54+,55-,59-,60+,61-,62-,63+,64-,66+,67+,68+,69+,70+/m1/s1
• InChIKey: RWKHXGKPQAHIHX-CMOYPTDXSA-N
• XLogP: 8.13
• TPSA: 224.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1150.46
LogP ≤ 5	8.13
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 [(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162828733) is [(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C(\C[C@H]2c3cc(CCO)ccc3CC[C@H]2CO)C(=O)O[C@@H]2[C@@H]3OC(=O)CC[C@H]4[C@H]5C=C[C@@]67C[C@@]89C=C(/C=C\[C@]3(O)[C@@H]3O[C@@]2(O)C=C[C@H]3NC[C@H](C)O)[C@@H](C[C@@H](C)[C@@H]8[C@H]2C=C[C@@]46[C@@H](C(CC(C)C)=C[C@H]7[C@@H]5C)[C@@H]2O)C9)ccc1O.

What is the InChIKey of [(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is RWKHXGKPQAHIHX-CMOYPTDXSA-N. The full InChI is InChI=1S/C70H87NO13/c1-37(2)25-46-31-54-40(5)49-16-20-67(54)36-66-32-44-15-22-69(79)62-55(71-34-39(4)74)18-23-70(80,84-62)64(63(69)82-58(76)14-12-53(49)68(67)21-17-50(61(77)60(46)68)59(66)38(3)26-48(44)33-66)83-65(78)47(27-42-8-13-56(75)57(29-42)81-6)30-52-45(35-73)11-10-43-9-7-41(19-24-72)28-51(43)52/h7-9,13,15-18,20-23,27-29,31-32,37-40,45,48-50,52-55,59-64,71-75,77,79-80H,10-12,14,19,24-26,30,33-36H2,1-6H3/b22-15-,47-27+/t38-,39+,40-,45+,48+,49+,50-,52-,53+,54+,55-,59-,60+,61-,62-,63+,64-,66+,67+,68+,69+,70+/m1/s1.

What are the key properties of [(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 1150.46 g/mol, XLogP of 8.13, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,6S,7R,8R,11R,12R,13R,16S,17S,22S,23R,24S,27R,28R,29S,30E,33S,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-10-(2-methylpropyl)-20-oxo-21,39-dioxadecacyclo[30.4.1.11,33.124,28.03,8.03,16.06,17.011,16.013,36.022,29]nonatriaconta-4,9,14,25,30,32(37)-hexaen-23-yl] (E)-2-[[(1R,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162828733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).