2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione

C56H96N2O13 — CID 176927205

IUPAC2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
SMILESCC1CC(N(C)CCCOc2ccc(/C=C\CCN3CCC4=C3CCC=C4)cc2)CC(O)O1.CC1CCOC(C)C1.CO.CO.COC1C[C@@H](C)C(=O)C(C)C(O)[C@](C)(O)COC(=O)C(C)[C@@H](O)[C@H](C)C1
InChIInChI=1S/C28H40N2O3.C19H34O7.C7H14O.2CH4O/c1-22-20-25(21-28(31)33-22)29(2)16-7-19-32-26-13-11-23(12-14-26)8-5-6-17-30-18-15-24-9-3-4-10-27(24)30;1-10-7-14(25-6)8-11(2)16(21)13(4)18(23)26-9-19(5,24)17(22)12(3)15(10)20;1-6-3-4-8-7(2)5-6;2*1-2/h3,5,8-9,11-14,22,25,28,31H,4,6-7,10,15-21H2,1-2H3;10-14,16-17,21-22,24H,7-9H2,1-6H3;6-7H,3-5H2,1-2H3;2*2H,1H3/b8-5-;;;;/t;10-,11-,12?,13?,14?,16+,17?,19-;;;/m.1.../s1
InChIKeyUXNZUQRKIDEUFL-LYBCAREOSA-N
MW1005.38 g/mol
LogP6.95
Rot. Bonds11

About 2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione

2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 176927205) has the molecular formula C56H96N2O13 and a molecular weight of 1005.38 g/mol. Its IUPAC name is 2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
PubChem CID176927205
Molecular FormulaC56H96N2O13
Molecular Weight1005.38 g/mol
Exact Mass1004.69
IUPAC Name2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
SMILESCC1CC(N(C)CCCOc2ccc(/C=C\CCN3CCC4=C3CCC=C4)cc2)CC(O)O1.CC1CCOC(C)C1.CO.CO.COC1C[C@@H](C)C(=O)C(C)C(O)[C@](C)(O)COC(=O)C(C)[C@@H](O)[C@H](C)C1
InChIInChI=1S/C28H40N2O3.C19H34O7.C7H14O.2CH4O/c1-22-20-25(21-28(31)33-22)29(2)16-7-19-32-26-13-11-23(12-14-26)8-5-6-17-30-18-15-24-9-3-4-10-27(24)30;1-10-7-14(25-6)8-11(2)16(21)13(4)18(23)26-9-19(5,24)17(22)12(3)15(10)20;1-6-3-4-8-7(2)5-6;2*1-2/h3,5,8-9,11-14,22,25,28,31H,4,6-7,10,15-21H2,1-2H3;10-14,16-17,21-22,24H,7-9H2,1-6H3;6-7H,3-5H2,1-2H3;2*2H,1H3/b8-5-;;;;/t;10-,11-,12?,13?,14?,16+,17?,19-;;;/m.1.../s1
InChIKeyUXNZUQRKIDEUFL-LYBCAREOSA-N
XLogP6.95
TPSA208.15 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001005.38
LogP ≤ 56.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Related Compounds

4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol
CID 176927285
4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(2R,5R)-4,6-dimethyloxane-2,5-diol;(5S,9R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;methanol
CID 176927250
(3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 176927203
(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one
CID 176927299
N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide
CID 176927204
6-methyl-4-[methyl-[3-[7-[1-[5-methyl-4-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]ethyl]naphthalen-2-yl]oxypropyl]amino]oxan-2-ol
CID 176927260
4-(dimethylamino)-6-methyloxan-2-ol;[(3R,5R,7R)-2-ethyl-12-hydroxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]vanadium;(4R)-4-methoxy-2,4-dimethyloxane
CID 142034706
(7R)-13-amino-14-ethyl-4-hydroxy-7-methoxy-3,5,7,9-tetramethyl-oxacyclotetradecane-2,10-dione;2,4-dimethyloxane;(2-hydroxy-6-methyloxan-4-yl)-dimethylazanium;methanamine;methanol
CID 142085337
4-[(2-hydroxy-6-methyloxan-4-yl)-methylamino]-N-[2-(4-pyridin-3-ylphenoxy)ethyl]butanamide
CID 145467108
(4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96574016
2-[(2R,3S,10S,11S,12S,13S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-methoxy-3,5,10,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]acetonitrile;2,4-dimethyloxane;ethane;methoxymethane
CID 143275425
(4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 145467895

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of 2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione (CID 176927205) is 2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for 2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for 2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione is CC1CC(N(C)CCCOc2ccc(/C=C\CCN3CCC4=C3CCC=C4)cc2)CC(O)O1.CC1CCOC(C)C1.CO.CO.COC1C[C@@H](C)C(=O)C(C)C(O)[C@](C)(O)COC(=O)C(C)[C@@H](O)[C@H](C)C1.
What is the InChIKey of 2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is UXNZUQRKIDEUFL-LYBCAREOSA-N. The full InChI is InChI=1S/C28H40N2O3.C19H34O7.C7H14O.2CH4O/c1-22-20-25(21-28(31)33-22)29(2)16-7-19-32-26-13-11-23(12-14-26)8-5-6-17-30-18-15-24-9-3-4-10-27(24)30;1-10-7-14(25-6)8-11(2)16(21)13(4)18(23)26-9-19(5,24)17(22)12(3)15(10)20;1-6-3-4-8-7(2)5-6;2*1-2/h3,5,8-9,11-14,22,25,28,31H,4,6-7,10,15-21H2,1-2H3;10-14,16-17,21-22,24H,7-9H2,1-6H3;6-7H,3-5H2,1-2H3;2*2H,1H3/b8-5-;;;;/t;10-,11-,12?,13?,14?,16+,17?,19-;;;/m.1.../s1.
What are the key properties of 2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?
2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 1005.38 g/mol, XLogP of 6.95, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyloxane;methanol;6-methyl-4-[methyl-[3-[4-[(Z)-4-(2,3,6,7-tetrahydroindol-1-yl)but-1-enyl]phenoxy]propyl]amino]oxan-2-ol;(4S,5R,9R,13R)-4,12,13-trihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 176927205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).