(2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one

C33H60N2O9 — CID 24988386

About (2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one

(2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one (PubChem CID 24988386) has the molecular formula C33H60N2O9 and a molecular weight of 628.85 g/mol. Its IUPAC name is (2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one.

Molecular Properties

• Compound Name: (2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one
• PubChem CID: 24988386
• Molecular Formula: C33H60N2O9
• Molecular Weight: 628.85 g/mol
• Exact Mass: 628.43
• IUPAC Name: (2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one
• SMILES: C=C1CO[C@@H]2[C@@H](C)CN(C1)[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C33H60N2O9/c1-12-25-33(9,40)28-19(3)16-35(15-18(2)17-41-28)20(4)14-32(8,39)29(22(6)26(36)23(7)30(38)43-25)44-31-27(37)24(34(10)11)13-21(5)42-31/h19-29,31,36-37,39-40H,2,12-17H2,1,3-11H3/t19-,20+,21+,22-,23+,24-,25+,26-,27+,28+,29+,31-,32+,33+/m0/s1
• InChIKey: PBYPXNDGSQPYLS-PCRZCHIHSA-N
• XLogP: 1.94
• TPSA: 141.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.85
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one?

The IUPAC name of (2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one (CID 24988386) is (2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one.

What is the SMILES notation for (2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one?

The canonical SMILES for (2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one is C=C1CO[C@@H]2[C@@H](C)CN(C1)[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of (2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one?

The InChIKey is PBYPXNDGSQPYLS-PCRZCHIHSA-N. The full InChI is InChI=1S/C33H60N2O9/c1-12-25-33(9,40)28-19(3)16-35(15-18(2)17-41-28)20(4)14-32(8,39)29(22(6)26(36)23(7)30(38)43-25)44-31-27(37)24(34(10)11)13-21(5)42-31/h19-29,31,36-37,39-40H,2,12-17H2,1,3-11H3/t19-,20+,21+,22-,23+,24-,25+,26-,27+,28+,29+,31-,32+,33+/m0/s1.

What are the key properties of (2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one?

(2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one has a molecular weight of 628.85 g/mol, XLogP of 1.94, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one is sourced from PubChem (CID 24988386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).