(3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one — IUPAC name, SMILES, InChIKey & properties

Name: (3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

(3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 118135355) has the molecular formula C52H87N7O15 and a molecular weight of 1050.30 g/mol. Its IUPAC name is (3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name	(3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
PubChem CID	118135355
Molecular Formula	C52H87N7O15
Molecular Weight	1050.30 g/mol
Exact Mass	1049.63
IUPAC Name	(3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILES	CC[C@H]1OC(=O)[C@H](C)C(OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CCc3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCCN(C)C)[C@H](C)[C@@H](O)[C@]1(C)O
InChI	InChI=1S/C52H87N7O15/c1-15-40-52(10,65)45(61)32(4)42(54-69-25-24-56(11)12)30(2)27-50(8,64)47(33(5)44(34(6)48(63)72-40)73-41-28-51(9,68-14)46(62)35(7)71-41)74-49-43(60)39(26-31(3)70-49)57(13)22-21-37-29-58(55-53-37)23-20-36-16-18-38(19-17-36)59(66)67/h16-19,29-35,39-41,43-47,49,60-62,64-65H,15,20-28H2,1-14H3/b54-42+/t30-,31-,32+,33?,34-,35+,39+,40-,41?,43-,44?,45-,46+,47-,49?,50-,51-,52-/m1/s1
InChIKey	XERWJHGPKGVJHY-QPIWKAHPSA-N
XLogP	3.51
TPSA	275.52 Å²
H-Bond Donors	5
H-Bond Acceptors	21
Rotatable Bonds	18
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.30
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Analyze (3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The IUPAC name of (3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 118135355) is (3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)C(OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CCc3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCCN(C)C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The InChIKey is XERWJHGPKGVJHY-QPIWKAHPSA-N. The full InChI is InChI=1S/C52H87N7O15/c1-15-40-52(10,65)45(61)32(4)42(54-69-25-24-56(11)12)30(2)27-50(8,64)47(33(5)44(34(6)48(63)72-40)73-41-28-51(9,68-14)46(62)35(7)71-41)74-49-43(60)39(26-31(3)70-49)57(13)22-21-37-29-58(55-53-37)23-20-36-16-18-38(19-17-36)59(66)67/h16-19,29-35,39-41,43-47,49,60-62,64-65H,15,20-28H2,1-14H3/b54-42+/t30-,31-,32+,33?,34-,35+,39+,40-,41?,43-,44?,45-,46+,47-,49?,50-,51-,52-/m1/s1.

What are the key properties of (3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

Where does this data come from?

All data for (3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 118135355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).