[4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate

C34H54N2O12 — CID 123559985

IUPAC[4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate
SMILESC=CCON=C1C(C)CC(C)(OC)C(OC2OCC(C)CC(N)C2OC(C)=O)CC(=O)C(C)C(=O)OC(CC)C2(C)OC(=O)OC2C1C
InChIInChI=1S/C34H54N2O12/c1-11-13-43-36-27-19(4)16-33(8,41-10)26(46-31-28(44-22(7)37)23(35)14-18(3)17-42-31)15-24(38)20(5)30(39)45-25(12-2)34(9)29(21(27)6)47-32(40)48-34/h11,18-21,23,25-26,28-29,31H,1,12-17,35H2,2-10H3
InChIKeyVQRACCXXPPYWCJ-UHFFFAOYSA-N
MW682.81 g/mol
LogP3.86
Rot. Bonds8

About [4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate

[4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate (PubChem CID 123559985) has the molecular formula C34H54N2O12 and a molecular weight of 682.81 g/mol. Its IUPAC name is [4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate.

Molecular Properties

Compound Name[4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate
PubChem CID123559985
Molecular FormulaC34H54N2O12
Molecular Weight682.81 g/mol
Exact Mass682.37
IUPAC Name[4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate
SMILESC=CCON=C1C(C)CC(C)(OC)C(OC2OCC(C)CC(N)C2OC(C)=O)CC(=O)C(C)C(=O)OC(CC)C2(C)OC(=O)OC2C1C
InChIInChI=1S/C34H54N2O12/c1-11-13-43-36-27-19(4)16-33(8,41-10)26(46-31-28(44-22(7)37)23(35)14-18(3)17-42-31)15-24(38)20(5)30(39)45-25(12-2)34(9)29(21(27)6)47-32(40)48-34/h11,18-21,23,25-26,28-29,31H,1,12-17,35H2,2-10H3
InChIKeyVQRACCXXPPYWCJ-UHFFFAOYSA-N
XLogP3.86
TPSA180.50 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate with MolForge

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Related Compounds

(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
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
CID 71569890
(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
[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-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-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 123561319
(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,7R,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 73353983
(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
[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-ethoxyimino-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-oxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 91304160
[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate
CID 71530416
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,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] 4-aminobutanoate
CID 11527848
[(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

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate?
The IUPAC name of [4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate (CID 123559985) is [4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate.
What is the SMILES notation for [4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate?
The canonical SMILES for [4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate is C=CCON=C1C(C)CC(C)(OC)C(OC2OCC(C)CC(N)C2OC(C)=O)CC(=O)C(C)C(=O)OC(CC)C2(C)OC(=O)OC2C1C.
What is the InChIKey of [4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate?
The InChIKey is VQRACCXXPPYWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O12/c1-11-13-43-36-27-19(4)16-33(8,41-10)26(46-31-28(44-22(7)37)23(35)14-18(3)17-42-31)15-24(38)20(5)30(39)45-25(12-2)34(9)29(21(27)6)47-32(40)48-34/h11,18-21,23,25-26,28-29,31H,1,12-17,35H2,2-10H3.
What are the key properties of [4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate?
[4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate has a molecular weight of 682.81 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-4,6,16-trioxo-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl)oxy]-6-methyloxepan-3-yl] acetate is sourced from PubChem (CID 123559985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).