(3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

C50H77NO10 — CID 58665227

IUPAC(3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)[C@@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C50H77NO10/c1-15-40-50(14,55)44(53)32(6)42(52)29(3)25-49(13,56-22-18-19-37-24-38-20-16-17-21-39(38)51-27-37)45(61-47-31(5)28(2)23-30(4)57-47)33(7)43(34(8)46(54)59-40)60-41-26-48(11,12)35(9)36(10)58-41/h16-21,24,27-36,40-41,43-45,47,53,55H,15,22-23,25-26H2,1-14H3/b19-18+/t28-,29-,30+,31+,32-,33-,34+,35-,36-,40+,41-,43-,44+,45+,47?,49-,50+/m0/s1
InChIKeyOUBAONMORLMCOK-MHYNTXFOSA-N
MW852.16 g/mol
LogP8.95
Rot. Bonds9

About (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (PubChem CID 58665227) has the molecular formula C50H77NO10 and a molecular weight of 852.16 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
PubChem CID58665227
Molecular FormulaC50H77NO10
Molecular Weight852.16 g/mol
Exact Mass851.55
IUPAC Name(3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)[C@@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C50H77NO10/c1-15-40-50(14,55)44(53)32(6)42(52)29(3)25-49(13,56-22-18-19-37-24-38-20-16-17-21-39(38)51-27-37)45(61-47-31(5)28(2)23-30(4)57-47)33(7)43(34(8)46(54)59-40)60-41-26-48(11,12)35(9)36(10)58-41/h16-21,24,27-36,40-41,43-45,47,53,55H,15,22-23,25-26H2,1-14H3/b19-18+/t28-,29-,30+,31+,32-,33-,34+,35-,36-,40+,41-,43-,44+,45+,47?,49-,50+/m0/s1
InChIKeyOUBAONMORLMCOK-MHYNTXFOSA-N
XLogP8.95
TPSA142.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.16
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione with MolForge

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Related Compounds

(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione
CID 89298581
(3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 91021586
(3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione
CID 146969318
(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,4-dione
CID 25112944
[(1S,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate
CID 177463715
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 71130060
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylsulfanylimino-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,9,11,13-hexamethyl-2-oxo-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylsulfanylimino-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;hydrochloride
CID 159610056
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione
CID 89321383
[(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate
CID 10170192
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
CID 59073470
(3R,4S,5S,6R,7S,9S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-10-methylimino-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 58665216
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-12,13-dihydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-13,14-diethyl-10,12,13-trihydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 90925535

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (CID 58665227) is (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)[C@@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The InChIKey is OUBAONMORLMCOK-MHYNTXFOSA-N. The full InChI is InChI=1S/C50H77NO10/c1-15-40-50(14,55)44(53)32(6)42(52)29(3)25-49(13,56-22-18-19-37-24-38-20-16-17-21-39(38)51-27-37)45(61-47-31(5)28(2)23-30(4)57-47)33(7)43(34(8)46(54)59-40)60-41-26-48(11,12)35(9)36(10)58-41/h16-21,24,27-36,40-41,43-45,47,53,55H,15,22-23,25-26H2,1-14H3/b19-18+/t28-,29-,30+,31+,32-,33-,34+,35-,36-,40+,41-,43-,44+,45+,47?,49-,50+/m0/s1.
What are the key properties of (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione has a molecular weight of 852.16 g/mol, XLogP of 8.95, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 58665227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).