(3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione

C39H67N3O9 — CID 91564306

About (3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione

(3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione (PubChem CID 91564306) has the molecular formula C39H67N3O9 and a molecular weight of 721.98 g/mol. Its IUPAC name is (3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione.

Molecular Properties

• Compound Name: (3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione
• PubChem CID: 91564306
• Molecular Formula: C39H67N3O9
• Molecular Weight: 721.98 g/mol
• Exact Mass: 721.49
• IUPAC Name: (3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione
• SMILES: C#CCCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(NC[C@@H]3CCCNC3)=C(C)C[C@@]2(C)OC)[C@@H]1O
• InChI: InChI=1S/C39H67N3O9/c1-12-14-18-42(10)29-19-24(4)49-37(33(29)44)51-35-26(6)32(43)27(7)36(46)50-30(13-2)39(9,47)34(45)25(5)31(23(3)20-38(35,8)48-11)41-22-28-16-15-17-40-21-28/h1,24-30,33-35,37,40-41,44-45,47H,13-22H2,2-11H3/t24-,25+,26+,27-,28-,29+,30-,33-,34-,35-,37+,38-,39-/m1/s1
• InChIKey: ZQCXLWKLOOVAIR-NVHUPOQKSA-N
• XLogP: 2.77
• TPSA: 159.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.98
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione?

The IUPAC name of (3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione (CID 91564306) is (3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione.

What is the SMILES notation for (3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione?

The canonical SMILES for (3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione is C#CCCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(NC[C@@H]3CCCNC3)=C(C)C[C@@]2(C)OC)[C@@H]1O.

What is the InChIKey of (3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione?

The InChIKey is ZQCXLWKLOOVAIR-NVHUPOQKSA-N. The full InChI is InChI=1S/C39H67N3O9/c1-12-14-18-42(10)29-19-24(4)49-37(33(29)44)51-35-26(6)32(43)27(7)36(46)50-30(13-2)39(9,47)34(45)25(5)31(23(3)20-38(35,8)48-11)41-22-28-16-15-17-40-21-28/h1,24-30,33-35,37,40-41,44-45,47H,13-22H2,2-11H3/t24-,25+,26+,27-,28-,29+,30-,33-,34-,35-,37+,38-,39-/m1/s1.

What are the key properties of (3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione?

(3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione has a molecular weight of 721.98 g/mol, XLogP of 2.77, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[[(3R)-piperidin-3-yl]methylamino]-1-oxacyclotetradec-9-ene-2,4-dione is sourced from PubChem (CID 91564306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).