[(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate

C43H73N3O14 — CID 177391458

IUPAC[(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](OC2[C@@H](C)C(=O)O[C@H](CC)[C@]3(C)OC(=O)O[C@@H]3[C@@H](C)/N=C3/O[C@@](C)(C[C@H]3C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)C[C@@]1(C)OC
InChIInChI=1S/C43H73N3O14/c1-15-17-18-44-39(49)57-35-27(8)53-30(21-41(35,9)51-14)55-32-24(5)33(56-38-31(47)28(46(12)13)19-23(4)52-38)42(10)20-22(3)36(59-42)45-26(7)34-43(11,60-40(50)58-34)29(16-2)54-37(48)25(32)6/h22-35,38,47H,15-21H2,1-14H3,(H,44,49)/b45-36-/t22-,23-,24+,25-,26-,27+,28+,29-,30+,31-,32?,33-,34-,35+,38+,41-,42+,43+/m1/s1
InChIKeyUGTUHKFKUCBZGW-DNJONMFJSA-N
MW856.06 g/mol
LogP5.12
Rot. Bonds11

About [(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate

[(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate (PubChem CID 177391458) has the molecular formula C43H73N3O14 and a molecular weight of 856.06 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate.

Molecular Properties

Compound Name[(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate
PubChem CID177391458
Molecular FormulaC43H73N3O14
Molecular Weight856.06 g/mol
Exact Mass855.51
IUPAC Name[(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](OC2[C@@H](C)C(=O)O[C@H](CC)[C@]3(C)OC(=O)O[C@@H]3[C@@H](C)/N=C3/O[C@@](C)(C[C@H]3C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)C[C@@]1(C)OC
InChIInChI=1S/C43H73N3O14/c1-15-17-18-44-39(49)57-35-27(8)53-30(21-41(35,9)51-14)55-32-24(5)33(56-38-31(47)28(46(12)13)19-23(4)52-38)42(10)20-22(3)36(59-42)45-26(7)34-43(11,60-40(50)58-34)29(16-2)54-37(48)25(32)6/h22-35,38,47H,15-21H2,1-14H3,(H,44,49)/b45-36-/t22-,23-,24+,25-,26-,27+,28+,29-,30+,31-,32?,33-,34-,35+,38+,41-,42+,43+/m1/s1
InChIKeyUGTUHKFKUCBZGW-DNJONMFJSA-N
XLogP5.12
TPSA191.37 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.06
LogP ≤ 55.12
H-Bond Donors ≤ 52
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-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate with MolForge

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Related Compounds

[(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,13S,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate
CID 102306392
[(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,13S,14S,15R,16R,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate
CID 52951431
12-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-4,5-dihydroxy-10-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,9,11,13,15-hexamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one
CID 3773004
(3R,4R,5S,6R,9R,10S,11S,12R,13S,15S)-12-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-4,5-dihydroxy-10-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13,15-hexamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one
CID 129371865
(5S,6R,9R,10S,11S,12R,13S,15R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13,15-hexamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one
CID 163930929
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-(3-butoxypropyl)carbamate
CID 46867003
(2R,3S,7S,8R,11R,12S,13S,14R,15R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,7,11,13,15,17-hexamethyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadec-1(17)-ene-5,10-dione
CID 169436934
[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,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-[4-[(2,4-dichlorobenzoyl)amino]butyl]carbamate
CID 56641121
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-oxo-6-(propylideneamino)hexyl]carbamate
CID 53326268
(1R,2R,5R,6S,7S,8R,9R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 11377714
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 46867510
[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate
CID 11528039

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate?
The IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate (CID 177391458) is [(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate.
What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate?
The canonical SMILES for [(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate is CCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](OC2[C@@H](C)C(=O)O[C@H](CC)[C@]3(C)OC(=O)O[C@@H]3[C@@H](C)/N=C3/O[C@@](C)(C[C@H]3C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)C[C@@]1(C)OC.
What is the InChIKey of [(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate?
The InChIKey is UGTUHKFKUCBZGW-DNJONMFJSA-N. The full InChI is InChI=1S/C43H73N3O14/c1-15-17-18-44-39(49)57-35-27(8)53-30(21-41(35,9)51-14)55-32-24(5)33(56-38-31(47)28(46(12)13)19-23(4)52-38)42(10)20-22(3)36(59-42)45-26(7)34-43(11,60-40(50)58-34)29(16-2)54-37(48)25(32)6/h22-35,38,47H,15-21H2,1-14H3,(H,44,49)/b45-36-/t22-,23-,24+,25-,26-,27+,28+,29-,30+,31-,32?,33-,34-,35+,38+,41-,42+,43+/m1/s1.
What are the key properties of [(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate?
[(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate has a molecular weight of 856.06 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate is sourced from PubChem (CID 177391458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).