(1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione

C44H67N5O10 — CID 10234480

IUPAC(1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)C2N(NC/C=C/c3ccc4ccccc4n3)C(=O)O[C@@]21C
InChIInChI=1S/C44H67N5O10/c1-13-34-44(8)38(49(42(53)59-44)45-22-16-18-31-21-20-30-17-14-15-19-32(30)46-31)27(4)35(47-55-12)25(2)24-43(7,54-11)39(28(5)36(50)29(6)40(52)57-34)58-41-37(51)33(48(9)10)23-26(3)56-41/h14-21,25-29,33-34,36-39,41,45,50-51H,13,22-24H2,1-12H3/b18-16+,47-35+/t25-,26-,27+,28+,29-,33+,34-,36+,37-,38?,39-,41+,43+,44-/m1/s1
InChIKeyXTIPBRUQOKMIJA-XADTUDOWSA-N
MW826.04 g/mol
LogP5.18
Rot. Bonds10

About (1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione

(1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione (PubChem CID 10234480) has the molecular formula C44H67N5O10 and a molecular weight of 826.04 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione
PubChem CID10234480
Molecular FormulaC44H67N5O10
Molecular Weight826.04 g/mol
Exact Mass825.49
IUPAC Name(1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)C2N(NC/C=C/c3ccc4ccccc4n3)C(=O)O[C@@]21C
InChIInChI=1S/C44H67N5O10/c1-13-34-44(8)38(49(42(53)59-44)45-22-16-18-31-21-20-30-17-14-15-19-32(30)46-31)27(4)35(47-55-12)25(2)24-43(7,54-11)39(28(5)36(50)29(6)40(52)57-34)58-41-37(51)33(48(9)10)23-26(3)56-41/h14-21,25-29,33-34,36-39,41,45,50-51H,13,22-24H2,1-12H3/b18-16+,47-35+/t25-,26-,27+,28+,29-,33+,34-,36+,37-,38?,39-,41+,43+,44-/m1/s1
InChIKeyXTIPBRUQOKMIJA-XADTUDOWSA-N
XLogP5.18
TPSA173.74 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.04
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione with MolForge

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Related Compounds

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 140815553
(1S,2R,5E,7S,8R,9R,11R,13R,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-15-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione
CID 10842617
[(1S,2R,5R,7R,8R,9R,11R,13R,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-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]urea
CID 10604490
(1S,2R,5R,7R,8S,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
CID 15966765
(1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione
CID 10284669
(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 71158684
methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate
CID 11445945
methyl (1S,2S,5R,6R,7S,8S,9S,11R,12E,13S,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate
CID 23232761
(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-[(3-hydroxyphenyl)methylamino]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione
CID 10842563
(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 11542499
2-amino-N-[(1S,2R,5R,7R,8R,9R,11R,13R,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-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]acetamide
CID 10508779
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione?
The IUPAC name of (1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione (CID 10234480) is (1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione.
What is the SMILES notation for (1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione?
The canonical SMILES for (1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)C2N(NC/C=C/c3ccc4ccccc4n3)C(=O)O[C@@]21C.
What is the InChIKey of (1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione?
The InChIKey is XTIPBRUQOKMIJA-XADTUDOWSA-N. The full InChI is InChI=1S/C44H67N5O10/c1-13-34-44(8)38(49(42(53)59-44)45-22-16-18-31-21-20-30-17-14-15-19-32(30)46-31)27(4)35(47-55-12)25(2)24-43(7,54-11)39(28(5)36(50)29(6)40(52)57-34)58-41-37(51)33(48(9)10)23-26(3)56-41/h14-21,25-29,33-34,36-39,41,45,50-51H,13,22-24H2,1-12H3/b18-16+,47-35+/t25-,26-,27+,28+,29-,33+,34-,36+,37-,38?,39-,41+,43+,44-/m1/s1.
What are the key properties of (1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione?
(1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione has a molecular weight of 826.04 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione is sourced from PubChem (CID 10234480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).