[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate

C45H81N3O14 — CID 45482383

IUPAC[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate
SMILESCCCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]3OC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
InChIInChI=1S/C45H81N3O14/c1-16-18-19-20-46-41(51)60-38-30(8)56-33(23-44(38,10)54-15)58-35-27(5)36(59-40-34(49)31(47(12)13)21-26(4)55-40)43(9,53)22-25(3)24-48(14)29(7)37-45(11,62-42(52)61-37)32(17-2)57-39(50)28(35)6/h25-38,40,49,53H,16-24H2,1-15H3,(H,46,51)/t25-,26-,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,40+,43+,44-,45-/m1/s1
InChIKeyAZXFIFPRGYHAIJ-TVQFGDPBSA-N
MW888.15 g/mol
LogP5.01
Rot. Bonds12

About [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate

[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate (PubChem CID 45482383) has the molecular formula C45H81N3O14 and a molecular weight of 888.15 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate.

Molecular Properties

Compound Name[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate
PubChem CID45482383
Molecular FormulaC45H81N3O14
Molecular Weight888.15 g/mol
Exact Mass887.57
IUPAC Name[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate
SMILESCCCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]3OC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
InChIInChI=1S/C45H81N3O14/c1-16-18-19-20-46-41(51)60-38-30(8)56-33(23-44(38,10)54-15)58-35-27(5)36(59-40-34(49)31(47(12)13)21-26(4)55-40)43(9,53)22-25(3)24-48(14)29(7)37-45(11,62-42(52)61-37)32(17-2)57-39(50)28(35)6/h25-38,40,49,53H,16-24H2,1-15H3,(H,46,51)/t25-,26-,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,40+,43+,44-,45-/m1/s1
InChIKeyAZXFIFPRGYHAIJ-TVQFGDPBSA-N
XLogP5.01
TPSA193.25 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.15
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate?
The IUPAC name of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate (CID 45482383) is [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate.
What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate?
The canonical SMILES for [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate is CCCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]3OC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC.
What is the InChIKey of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate?
The InChIKey is AZXFIFPRGYHAIJ-TVQFGDPBSA-N. The full InChI is InChI=1S/C45H81N3O14/c1-16-18-19-20-46-41(51)60-38-30(8)56-33(23-44(38,10)54-15)58-35-27(5)36(59-40-34(49)31(47(12)13)21-26(4)55-40)43(9,53)22-25(3)24-48(14)29(7)37-45(11,62-42(52)61-37)32(17-2)57-39(50)28(35)6/h25-38,40,49,53H,16-24H2,1-15H3,(H,46,51)/t25-,26-,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,40+,43+,44-,45-/m1/s1.
What are the key properties of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate?
[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate has a molecular weight of 888.15 g/mol, XLogP of 5.01, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-pentylcarbamate is sourced from PubChem (CID 45482383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).