(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione

C38H59N3O10 — CID 10842563

About (1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione

(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione (PubChem CID 10842563) has the molecular formula C38H59N3O10 and a molecular weight of 717.90 g/mol. Its IUPAC name is (1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione
• PubChem CID: 10842563
• Molecular Formula: C38H59N3O10
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.42
• IUPAC Name: (1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione
• SMILES: CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3cccc(O)c3)C(=O)O[C@]12C
• InChI: InChI=1S/C38H59N3O10/c1-12-29-38(8)32(41(36(46)51-38)39-20-26-14-13-15-27(42)18-26)25(6)30(43)23(4)19-37(7,47-11)33(21(2)16-22(3)34(45)49-29)50-35-31(44)28(40(9)10)17-24(5)48-35/h13-16,18,21,23-25,28-29,31-33,35,39,42,44H,12,17,19-20H2,1-11H3/b22-16+/t21-,23+,24+,25-,28-,29+,31+,32+,33+,35-,37+,38+/m0/s1
• InChIKey: DREXHKBAINLFDA-LPYAFRCLSA-N
• XLogP: 4.34
• TPSA: 156.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.90
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione?

The IUPAC name of (1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione (CID 10842563) is (1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione.

What is the SMILES notation for (1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione?

The canonical SMILES for (1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione is CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3cccc(O)c3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione?

The InChIKey is DREXHKBAINLFDA-LPYAFRCLSA-N. The full InChI is InChI=1S/C38H59N3O10/c1-12-29-38(8)32(41(36(46)51-38)39-20-26-14-13-15-27(42)18-26)25(6)30(43)23(4)19-37(7,47-11)33(21(2)16-22(3)34(45)49-29)50-35-31(44)28(40(9)10)17-24(5)48-35/h13-16,18,21,23-25,28-29,31-33,35,39,42,44H,12,17,19-20H2,1-11H3/b22-16+/t21-,23+,24+,25-,28-,29+,31+,32+,33+,35-,37+,38+/m0/s1.

What are the key properties of (1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione?

(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione has a molecular weight of 717.90 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione is sourced from PubChem (CID 10842563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).