(3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one

C41H74N2O12 — CID 11377773

About (3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one

(3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one (PubChem CID 11377773) has the molecular formula C41H74N2O12 and a molecular weight of 787.04 g/mol. Its IUPAC name is (3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one.

Molecular Properties

• Compound Name: (3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one
• PubChem CID: 11377773
• Molecular Formula: C41H74N2O12
• Molecular Weight: 787.04 g/mol
• Exact Mass: 786.52
• IUPAC Name: (3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one
• SMILES: C=CC1CN2C[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](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H](O1)[C@H]2C
• InChI: InChI=1S/C41H74N2O12/c1-15-28-21-43-20-22(3)18-39(9,47)35(55-38-32(44)29(42(12)13)17-23(4)50-38)24(5)33(54-31-19-40(10,49-14)34(45)27(8)51-31)25(6)37(46)53-30(16-2)41(11,48)36(52-28)26(43)7/h15,22-36,38,44-45,47-48H,1,16-21H2,2-14H3/t22-,23-,24+,25-,26-,27+,28?,29+,30-,31+,32-,33+,34+,35-,36+,38+,39-,40-,41-/m1/s1
• InChIKey: JVXMUZJXCHMEPN-IOZZHFHESA-N
• XLogP: 2.86
• TPSA: 169.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.04
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one?

The IUPAC name of (3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one (CID 11377773) is (3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one.

What is the SMILES notation for (3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one?

The canonical SMILES for (3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one is C=CC1CN2C[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](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H](O1)[C@H]2C.

What is the InChIKey of (3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one?

The InChIKey is JVXMUZJXCHMEPN-IOZZHFHESA-N. The full InChI is InChI=1S/C41H74N2O12/c1-15-28-21-43-20-22(3)18-39(9,47)35(55-38-32(44)29(42(12)13)17-23(4)50-38)24(5)33(54-31-19-40(10,49-14)34(45)27(8)51-31)25(6)37(46)53-30(16-2)41(11,48)36(52-28)26(43)7/h15,22-36,38,44-45,47-48H,1,16-21H2,2-14H3/t22-,23-,24+,25-,26-,27+,28?,29+,30-,31+,32-,33+,34+,35-,36+,38+,39-,40-,41-/m1/s1.

What are the key properties of (3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one?

(3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one has a molecular weight of 787.04 g/mol, XLogP of 2.86, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7S,8S,9R,12R,13R,14S,18R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethenyl-12-ethyl-5,13-dihydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13,18-hexamethyl-11,15-dioxa-1-azabicyclo[12.3.1]octadecan-10-one is sourced from PubChem (CID 11377773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).