(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C46H73N3O8 — CID 134539371

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 134539371) has the molecular formula C46H73N3O8 and a molecular weight of 796.10 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 134539371
• Molecular Formula: C46H73N3O8
• Molecular Weight: 796.10 g/mol
• Exact Mass: 795.54
• IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1Cc2ccccc2C1
• InChI: InChI=1S/C46H73N3O8/c1-10-40-37(27-49-25-35-13-11-12-14-36(35)26-49)20-28(2)15-16-38(50)31(5)21-34(17-18-48-23-29(3)19-30(4)24-48)45(32(6)39(51)22-41(52)56-40)57-46-44(54)42(47(8)9)43(53)33(7)55-46/h11-16,20,29-34,37,39-40,42-46,51,53-54H,10,17-19,21-27H2,1-9H3/b16-15+,28-20+/t29?,30?,31-,32+,33-,34+,37-,39-,40-,42+,43-,44-,45-,46+/m1/s1
• InChIKey: RDIUYJGTCDGYBV-OADALGNJSA-N
• XLogP: 5.20
• TPSA: 132.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.10
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 134539371) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

What is the SMILES notation for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1Cc2ccccc2C1.

What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The InChIKey is RDIUYJGTCDGYBV-OADALGNJSA-N. The full InChI is InChI=1S/C46H73N3O8/c1-10-40-37(27-49-25-35-13-11-12-14-36(35)26-49)20-28(2)15-16-38(50)31(5)21-34(17-18-48-23-29(3)19-30(4)24-48)45(32(6)39(51)22-41(52)56-40)57-46-44(54)42(47(8)9)43(53)33(7)55-46/h11-16,20,29-34,37,39-40,42-46,51,53-54H,10,17-19,21-27H2,1-9H3/b16-15+,28-20+/t29?,30?,31-,32+,33-,34+,37-,39-,40-,42+,43-,44-,45-,46+/m1/s1.

What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 796.10 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 134539371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).