(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione

C42H64N4O11 — CID 155536567

IUPAC(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione
SMILESC=CCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OCC#Cc2ccnc(N)c2)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C
InChIInChI=1S/C42H64N4O11/c1-13-19-52-45-33-24(3)23-41(8,50-12)36(55-39-34(47)30(46(10)11)21-25(4)53-39)27(6)35(51-20-15-16-29-17-18-44-32(43)22-29)28(7)38(48)54-31(14-2)42(9)37(26(33)5)56-40(49)57-42/h13,17-18,22,24-28,30-31,34-37,39,47H,1,14,19-21,23H2,2-12H3,(H2,43,44)/b45-33+/t24-,25-,26+,27+,28-,30+,31-,34-,35+,36-,37-,39+,41-,42-/m1/s1
InChIKeyHJRUFYGQUCZTMN-CFSGFKECSA-N
MW800.99 g/mol
LogP4.74
Rot. Bonds10

About (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione

(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione (PubChem CID 155536567) has the molecular formula C42H64N4O11 and a molecular weight of 800.99 g/mol. Its IUPAC name is (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione.

Molecular Properties

Compound Name(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione
PubChem CID155536567
Molecular FormulaC42H64N4O11
Molecular Weight800.99 g/mol
Exact Mass800.46
IUPAC Name(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione
SMILESC=CCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OCC#Cc2ccnc(N)c2)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C
InChIInChI=1S/C42H64N4O11/c1-13-19-52-45-33-24(3)23-41(8,50-12)36(55-39-34(47)30(46(10)11)21-25(4)53-39)27(6)35(51-20-15-16-29-17-18-44-32(43)22-29)28(7)38(48)54-31(14-2)42(9)37(26(33)5)56-40(49)57-42/h13,17-18,22,24-28,30-31,34-37,39,47H,1,14,19-21,23H2,2-12H3,(H2,43,44)/b45-33+/t24-,25-,26+,27+,28-,30+,31-,34-,35+,36-,37-,39+,41-,42-/m1/s1
InChIKeyHJRUFYGQUCZTMN-CFSGFKECSA-N
XLogP4.74
TPSA182.72 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.99
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione with MolForge

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Related Compounds

[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
CID 122188379
[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-ynoxyimino]-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
CID 122188368
(1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 155513556
(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-6-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 46934196
[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
CID 122188373
(1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 52942891
[(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
CID 11050935
(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-(5-pyridin-2-ylthiophen-2-yl)prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 71560450
N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide
CID 155555498
(1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 155524345
(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione
CID 46861845
[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate
CID 23351309

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione?
The IUPAC name of (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione (CID 155536567) is (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione.
What is the SMILES notation for (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione?
The canonical SMILES for (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione is C=CCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OCC#Cc2ccnc(N)c2)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C.
What is the InChIKey of (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione?
The InChIKey is HJRUFYGQUCZTMN-CFSGFKECSA-N. The full InChI is InChI=1S/C42H64N4O11/c1-13-19-52-45-33-24(3)23-41(8,50-12)36(55-39-34(47)30(46(10)11)21-25(4)53-39)27(6)35(51-20-15-16-29-17-18-44-32(43)22-29)28(7)38(48)54-31(14-2)42(9)37(26(33)5)56-40(49)57-42/h13,17-18,22,24-28,30-31,34-37,39,47H,1,14,19-21,23H2,2-12H3,(H2,43,44)/b45-33+/t24-,25-,26+,27+,28-,30+,31-,34-,35+,36-,37-,39+,41-,42-/m1/s1.
What are the key properties of (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione?
(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione has a molecular weight of 800.99 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione is sourced from PubChem (CID 155536567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).