[(1S,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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

C66H81NO13 — CID 163013832

About [(1S,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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

[(1S,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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 163013832) has the molecular formula C66H81NO13 and a molecular weight of 1096.37 g/mol. Its IUPAC name is [(1S,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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: [(1S,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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: 163013832
• Molecular Formula: C66H81NO13
• Molecular Weight: 1096.37 g/mol
• Exact Mass: 1095.57
• IUPAC Name: [(1S,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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](CC[C@@H]7[C@H]5C)[C@H]2O)C9)ccc1O
• InChI: InChI=1S/C66H81NO13/c1-35-25-44-31-62-30-41(44)15-22-65(75)58-52(67-32-36(2)70)18-23-66(76,80-58)60(59(65)78-55(72)14-12-50-45-16-20-63(34-62)49(37(45)3)10-11-51-57(73)46(56(35)62)17-21-64(50,51)63)79-61(74)43(26-39-6-13-53(71)54(28-39)77-4)29-48-42(33-69)9-8-40-7-5-38(19-24-68)27-47(40)48/h5-7,13,15-18,20-23,26-28,30,35-37,42,44-46,48-52,56-60,67-71,73,75-76H,8-12,14,19,24-25,29,31-34H2,1-4H3/b22-15-,43-26+/t35-,36+,37+,42+,44-,45-,46+,48-,49-,50-,51-,52-,56-,57+,58-,59+,60-,62-,63-,64-,65+,66+/m1/s1
• InChIKey: RFOLPPRNLFAOGQ-MUKQDOQKSA-N
• XLogP: 6.94
• TPSA: 224.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1096.37
LogP ≤ 5	6.94
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,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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 [(1S,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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 163013832) is [(1S,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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 [(1S,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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 [(1S,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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](CC[C@@H]7[C@H]5C)[C@H]2O)C9)ccc1O.

What is the InChIKey of [(1S,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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 RFOLPPRNLFAOGQ-MUKQDOQKSA-N. The full InChI is InChI=1S/C66H81NO13/c1-35-25-44-31-62-30-41(44)15-22-65(75)58-52(67-32-36(2)70)18-23-66(76,80-58)60(59(65)78-55(72)14-12-50-45-16-20-63(34-62)49(37(45)3)10-11-51-57(73)46(56(35)62)17-21-64(50,51)63)79-61(74)43(26-39-6-13-53(71)54(28-39)77-4)29-48-42(33-69)9-8-40-7-5-38(19-24-68)27-47(40)48/h5-7,13,15-18,20-23,26-28,30,35-37,42,44-46,48-52,56-60,67-71,73,75-76H,8-12,14,19,24-25,29,31-34H2,1-4H3/b22-15-,43-26+/t35-,36+,37+,42+,44-,45-,46+,48-,49-,50-,51-,52-,56-,57+,58-,59+,60-,62-,63-,64-,65+,66+/m1/s1.

What are the key properties of [(1S,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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?

[(1S,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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 1096.37 g/mol, XLogP of 6.94, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,6R,7S,8R,11S,12S,13S,16R,17R,22S,23R,24S,27R,28R,29S,30E,33R,35R,36R)-12,24,29-trihydroxy-27-[[(2S)-2-hydroxypropyl]amino]-7,35-dimethyl-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-4,14,25,30,32(37)-pentaen-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 163013832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).