(2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one

C41H79N3O12 — CID 166639746

About (2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one

(2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one (PubChem CID 166639746) has the molecular formula C41H79N3O12 and a molecular weight of 806.09 g/mol. Its IUPAC name is (2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one.

Molecular Properties

• Compound Name: (2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one
• PubChem CID: 166639746
• Molecular Formula: C41H79N3O12
• Molecular Weight: 806.09 g/mol
• Exact Mass: 805.57
• IUPAC Name: (2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one
• SMILES: CCCNC[C@]1(O)[C@H](C)O[C@@H](OC2[C@@H](C)C(=O)O[C@H]([C@](C)(O)[C@H](O)CC)[C@H](C)NC[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)C[C@@]1(C)OC
• InChI: InChI=1S/C41H79N3O12/c1-15-17-42-22-41(50)28(8)53-31(20-39(41,10)51-14)54-33-25(5)34(56-37-32(46)29(44(12)13)18-24(4)52-37)38(9,48)19-23(3)21-43-27(7)35(55-36(47)26(33)6)40(11,49)30(45)16-2/h23-35,37,42-43,45-46,48-50H,15-22H2,1-14H3/t23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33?,34-,35+,37+,38-,39-,40-,41+/m1/s1
• InChIKey: JEBMHQVCOAWRCT-AYBLIGKHSA-N
• XLogP: 1.93
• TPSA: 200.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.09
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one?

The IUPAC name of (2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one (CID 166639746) is (2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one.

What is the SMILES notation for (2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one?

The canonical SMILES for (2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one is CCCNC[C@]1(O)[C@H](C)O[C@@H](OC2[C@@H](C)C(=O)O[C@H]([C@](C)(O)[C@H](O)CC)[C@H](C)NC[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)C[C@@]1(C)OC.

What is the InChIKey of (2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one?

The InChIKey is JEBMHQVCOAWRCT-AYBLIGKHSA-N. The full InChI is InChI=1S/C41H79N3O12/c1-15-17-42-22-41(50)28(8)53-31(20-39(41,10)51-14)54-33-25(5)34(56-37-32(46)29(44(12)13)18-24(4)52-37)38(9,48)19-23(3)21-43-27(7)35(55-36(47)26(33)6)40(11,49)30(45)16-2/h23-35,37,42-43,45-46,48-50H,15-22H2,1-14H3/t23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33?,34-,35+,37+,38-,39-,40-,41+/m1/s1.

What are the key properties of (2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one?

(2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one has a molecular weight of 806.09 g/mol, XLogP of 1.93, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,6R,8R,9R,10S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one is sourced from PubChem (CID 166639746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).