[(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate

C38H62N2O9 — CID 20704582

About [(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate

[(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate (PubChem CID 20704582) has the molecular formula C38H62N2O9 and a molecular weight of 690.92 g/mol. Its IUPAC name is [(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate.

Molecular Properties

• Compound Name: [(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate
• PubChem CID: 20704582
• Molecular Formula: C38H62N2O9
• Molecular Weight: 690.92 g/mol
• Exact Mass: 690.45
• IUPAC Name: [(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@H](C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@H]2OC1(C)[C@@H](OC(=O)NCc1ccccc1)[C@@H]2C
• InChI: InChI=1S/C38H62N2O9/c1-12-29-38(9)33(48-36(43)39-20-27-16-14-13-15-17-27)26(7)31(49-38)21(2)19-37(8,44)32(24(5)23(4)25(6)34(42)46-29)47-35-30(41)28(40(10)11)18-22(3)45-35/h13-17,21-26,28-33,35,41,44H,12,18-20H2,1-11H3,(H,39,43)/t21-,22-,23-,24+,25-,26-,28+,29+,30-,31-,32-,33+,35+,37+,38?/m1/s1
• InChIKey: JSOPRJZHCZPALM-AHDTYQCBSA-N
• XLogP: 4.91
• TPSA: 136.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.92
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate?

The IUPAC name of [(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate (CID 20704582) is [(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate.

What is the SMILES notation for [(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate?

The canonical SMILES for [(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate is CC[C@@H]1OC(=O)[C@H](C)[C@H](C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@H]2OC1(C)[C@@H](OC(=O)NCc1ccccc1)[C@@H]2C.

What is the InChIKey of [(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate?

The InChIKey is JSOPRJZHCZPALM-AHDTYQCBSA-N. The full InChI is InChI=1S/C38H62N2O9/c1-12-29-38(9)33(48-36(43)39-20-27-16-14-13-15-17-27)26(7)31(49-38)21(2)19-37(8,44)32(24(5)23(4)25(6)34(42)46-29)47-35-30(41)28(40(10)11)18-22(3)45-35/h13-17,21-26,28-33,35,41,44H,12,18-20H2,1-11H3,(H,39,43)/t21-,22-,23-,24+,25-,26-,28+,29+,30-,31-,32-,33+,35+,37+,38?/m1/s1.

What are the key properties of [(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate?

[(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate has a molecular weight of 690.92 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate is sourced from PubChem (CID 20704582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).