(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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione

C43H63N3O10 — CID 10557202

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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione (PubChem CID 10557202) has the molecular formula C43H63N3O10 and a molecular weight of 781.99 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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione
• PubChem CID: 10557202
• Molecular Formula: C43H63N3O10
• Molecular Weight: 781.99 g/mol
• Exact Mass: 781.45
• 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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-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(CCCOc3cccc4cccnc34)C(=O)O[C@]12C
• InChI: InChI=1S/C43H63N3O10/c1-12-33-43(8)37(46(41(50)56-43)20-15-21-52-32-18-13-16-30-17-14-19-44-34(30)32)29(6)35(47)27(4)24-42(7,51-11)38(25(2)22-26(3)39(49)54-33)55-40-36(48)31(45(9)10)23-28(5)53-40/h13-14,16-19,22,25,27-29,31,33,36-38,40,48H,12,15,20-21,23-24H2,1-11H3/b26-22+/t25-,27+,28+,29-,31-,33+,36+,37+,38+,40-,42+,43+/m0/s1
• InChIKey: QVSPJYWMYTYHLB-VGPNKUHESA-N
• XLogP: 5.95
• TPSA: 146.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.99
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione (CID 10557202) 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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-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(CCCOc3cccc4cccnc34)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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione?

The InChIKey is QVSPJYWMYTYHLB-VGPNKUHESA-N. The full InChI is InChI=1S/C43H63N3O10/c1-12-33-43(8)37(46(41(50)56-43)20-15-21-52-32-18-13-16-30-17-14-19-44-34(30)32)29(6)35(47)27(4)24-42(7,51-11)38(25(2)22-26(3)39(49)54-33)55-40-36(48)31(45(9)10)23-28(5)53-40/h13-14,16-19,22,25,27-29,31,33,36-38,40,48H,12,15,20-21,23-24H2,1-11H3/b26-22+/t25-,27+,28+,29-,31-,33+,36+,37+,38+,40-,42+,43+/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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione has a molecular weight of 781.99 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-8-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione is sourced from PubChem (CID 10557202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).