[(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate

C50H94N6O14 — CID 162467252

About [(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate

[(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate (PubChem CID 162467252) has the molecular formula C50H94N6O14 and a molecular weight of 1003.33 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate
• PubChem CID: 162467252
• Molecular Formula: C50H94N6O14
• Molecular Weight: 1003.33 g/mol
• Exact Mass: 1002.68
• IUPAC Name: [(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate
• SMILES: CCNC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@](O)(CN4CCN(C)CC4)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)NC[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C50H94N6O14/c1-18-36-49(14,62)40(57)33(7)52-27-29(3)25-47(12,61)41(70-43-39(69-45(60)51-19-2)35(24-30(4)65-43)55(16)44(59)53-46(9,10)11)31(5)38(32(6)42(58)67-36)68-37-26-48(13,64-17)50(63,34(8)66-37)28-56-22-20-54(15)21-23-56/h29-41,43,52,57,61-63H,18-28H2,1-17H3,(H,51,60)(H,53,59)/t29-,30-,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41-,43+,47-,48-,49-,50+/m1/s1
• InChIKey: DJAPGHJPLUAPIR-PJCFKMPKSA-N
• XLogP: 2.81
• TPSA: 242.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.33
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate?

The IUPAC name of [(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate (CID 162467252) is [(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate?

The canonical SMILES for [(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate is CCNC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@](O)(CN4CCN(C)CC4)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)NC[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C(=O)NC(C)(C)C.

What is the InChIKey of [(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate?

The InChIKey is DJAPGHJPLUAPIR-PJCFKMPKSA-N. The full InChI is InChI=1S/C50H94N6O14/c1-18-36-49(14,62)40(57)33(7)52-27-29(3)25-47(12,61)41(70-43-39(69-45(60)51-19-2)35(24-30(4)65-43)55(16)44(59)53-46(9,10)11)31(5)38(32(6)42(58)67-36)68-37-26-48(13,64-17)50(63,34(8)66-37)28-56-22-20-54(15)21-23-56/h29-41,43,52,57,61-63H,18-28H2,1-17H3,(H,51,60)(H,53,59)/t29-,30-,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41-,43+,47-,48-,49-,50+/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate?

[(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate has a molecular weight of 1003.33 g/mol, XLogP of 2.81, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-[tert-butylcarbamoyl(methyl)amino]-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] N-ethylcarbamate is sourced from PubChem (CID 162467252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).