[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate

C43H67N5O11 — CID 25264551

IUPAC[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate
SMILESC=C1COC2[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)NC3[C@@H](C)/C(=C/COC(=O)NCc3ccnc(N)c3)[C@H](C)C[C@@](C)(OC1)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C43H67N5O11/c1-12-32-43(9)36(47-41(52)59-43)26(5)30(14-16-53-40(51)46-20-29-13-15-45-33(44)18-29)24(3)19-42(8)37(58-39-34(49)31(48(10)11)17-25(4)56-39)27(6)35(28(7)38(50)57-32)54-21-23(2)22-55-42/h13-15,18,24-28,31-32,34-37,39,49H,2,12,16-17,19-22H2,1,3-11H3,(H2,44,45)(H,46,51)(H,47,52)/b30-14+/t24-,25-,26+,27+,28-,31+,32-,34-,35?,36?,37-,39?,42-,43-/m1/s1
InChIKeyZQUVWCVARSTPEE-QDEGGJQYSA-N
MW830.03 g/mol
LogP4.49
Rot. Bonds8

About [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate

[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate (PubChem CID 25264551) has the molecular formula C43H67N5O11 and a molecular weight of 830.03 g/mol. Its IUPAC name is [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Name[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate
PubChem CID25264551
Molecular FormulaC43H67N5O11
Molecular Weight830.03 g/mol
Exact Mass829.48
IUPAC Name[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate
SMILESC=C1COC2[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)NC3[C@@H](C)/C(=C/COC(=O)NCc3ccnc(N)c3)[C@H](C)C[C@@](C)(OC1)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C43H67N5O11/c1-12-32-43(9)36(47-41(52)59-43)26(5)30(14-16-53-40(51)46-20-29-13-15-45-33(44)18-29)24(3)19-42(8)37(58-39-34(49)31(48(10)11)17-25(4)56-39)27(6)35(28(7)38(50)57-32)54-21-23(2)22-55-42/h13-15,18,24-28,31-32,34-37,39,49H,2,12,16-17,19-22H2,1,3-11H3,(H2,44,45)(H,46,51)(H,47,52)/b30-14+/t24-,25-,26+,27+,28-,31+,32-,34-,35?,36?,37-,39?,42-,43-/m1/s1
InChIKeyZQUVWCVARSTPEE-QDEGGJQYSA-N
XLogP4.49
TPSA202.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.03
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate with MolForge

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Related Compounds

[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate
CID 25264147
[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(quinolin-3-ylmethyl)carbamate
CID 25264149
[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(4-nitrophenyl)methyl]carbamate
CID 25264016
[(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate
CID 25265703
(2R,5R,6S,11S,12E,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-12-[2-[2-(4-pyrazin-2-ylpyrazol-1-yl)ethylamino]ethylidene]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8-dione
CID 25263761
1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea
CID 11679413
(1S,2R,5R,6S,10S,11R,13R,15R,18E,21S,22R)-18-[(2-amino-4-pyridinyl)methoxyimino]-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 11629204
(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23281792
(1S,2R,5R,6S,10R,11R,13R,15R,18Z,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(2-phenylethoxyimino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 11535095
(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(2-phenylethoxyimino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23267502
(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-9-(4-phenylbutyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23267503
4-[[(E)-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxymethyl]-N-hydroxybenzamide
CID 11672309

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate?
The IUPAC name of [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate (CID 25264551) is [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate.
What is the SMILES notation for [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate?
The canonical SMILES for [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate is C=C1COC2[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)NC3[C@@H](C)/C(=C/COC(=O)NCc3ccnc(N)c3)[C@H](C)C[C@@](C)(OC1)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C.
What is the InChIKey of [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate?
The InChIKey is ZQUVWCVARSTPEE-QDEGGJQYSA-N. The full InChI is InChI=1S/C43H67N5O11/c1-12-32-43(9)36(47-41(52)59-43)26(5)30(14-16-53-40(51)46-20-29-13-15-45-33(44)18-29)24(3)19-42(8)37(58-39-34(49)31(48(10)11)17-25(4)56-39)27(6)35(28(7)38(50)57-32)54-21-23(2)22-55-42/h13-15,18,24-28,31-32,34-37,39,49H,2,12,16-17,19-22H2,1,3-11H3,(H2,44,45)(H,46,51)(H,47,52)/b30-14+/t24-,25-,26+,27+,28-,31+,32-,34-,35?,36?,37-,39?,42-,43-/m1/s1.
What are the key properties of [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate?
[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate has a molecular weight of 830.03 g/mol, XLogP of 4.49, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate is sourced from PubChem (CID 25264551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).