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

C37H62N4O9 — CID 10032712

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

[(2R,5R,6S,7S,8R,9R,11R,12S,13R,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(2-pyridin-3-ylethyl)carbamate (PubChem CID 10032712) has the molecular formula C37H62N4O9 and a molecular weight of 706.92 g/mol. Its IUPAC name is [(2R,5R,6S,7S,8R,9R,11R,12S,13R,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(2-pyridin-3-ylethyl)carbamate.

Molecular Properties

• Compound Name: [(2R,5R,6S,7S,8R,9R,11R,12S,13R,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(2-pyridin-3-ylethyl)carbamate
• PubChem CID: 10032712
• Molecular Formula: C37H62N4O9
• Molecular Weight: 706.92 g/mol
• Exact Mass: 706.45
• IUPAC Name: [(2R,5R,6S,7S,8R,9R,11R,12S,13R,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(2-pyridin-3-ylethyl)carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2cccnc2)[C@H](C)[C@@H](OC2O[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](N)[C@H]2C
• InChI: InChI=1S/C37H62N4O9/c1-11-27-37(8)31(38)22(4)29(50-37)20(2)18-36(7,45)32(49-34-28(42)26(41(9)10)17-21(3)46-34)23(5)30(24(6)33(43)47-27)48-35(44)40-16-14-25-13-12-15-39-19-25/h12-13,15,19-24,26-32,34,42,45H,11,14,16-18,38H2,1-10H3,(H,40,44)/t20-,21-,22+,23+,24-,26+,27-,28-,29+,30+,31+,32-,34?,36-,37?/m1/s1
• InChIKey: RCOSTWSLRFLWQR-UVLYKTPQSA-N
• XLogP: 3.04
• TPSA: 174.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.92
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(2R,5R,6S,7S,8R,9R,11R,12S,13R,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(2-pyridin-3-ylethyl)carbamate (CID 10032712) is [(2R,5R,6S,7S,8R,9R,11R,12S,13R,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(2-pyridin-3-ylethyl)carbamate.

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

The canonical SMILES for [(2R,5R,6S,7S,8R,9R,11R,12S,13R,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(2-pyridin-3-ylethyl)carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2cccnc2)[C@H](C)[C@@H](OC2O[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](N)[C@H]2C.

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

The InChIKey is RCOSTWSLRFLWQR-UVLYKTPQSA-N. The full InChI is InChI=1S/C37H62N4O9/c1-11-27-37(8)31(38)22(4)29(50-37)20(2)18-36(7,45)32(49-34-28(42)26(41(9)10)17-21(3)46-34)23(5)30(24(6)33(43)47-27)48-35(44)40-16-14-25-13-12-15-39-19-25/h12-13,15,19-24,26-32,34,42,45H,11,14,16-18,38H2,1-10H3,(H,40,44)/t20-,21-,22+,23+,24-,26+,27-,28-,29+,30+,31+,32-,34?,36-,37?/m1/s1.

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

[(2R,5R,6S,7S,8R,9R,11R,12S,13R,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(2-pyridin-3-ylethyl)carbamate has a molecular weight of 706.92 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R,6S,7S,8R,9R,11R,12S,13R,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(2-pyridin-3-ylethyl)carbamate is sourced from PubChem (CID 10032712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).