[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate

C35H65N3O12 — CID 142146041

IUPAC[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate
SMILESCC.CC.CC(=O)OC1C(O)OC(C)CC1N(C)C.CC1C(=O)CC[C@](C)(OC=O)C[C@@H](C)C(=O)C(C)C2NC(=O)O[C@]2(C)COC1=O.CN
InChIInChI=1S/C20H29NO8.C10H19NO4.2C2H6.CH5N/c1-11-8-19(4,28-10-22)7-6-14(23)12(2)17(25)27-9-20(5)16(13(3)15(11)24)21-18(26)29-20;1-6-5-8(11(3)4)9(10(13)14-6)15-7(2)12;3*1-2/h10-13,16H,6-9H2,1-5H3,(H,21,26);6,8-10,13H,5H2,1-4H3;2*1-2H3;2H2,1H3/t11-,12?,13?,16?,19+,20-;;;;/m1..../s1
InChIKeyHHHIQCUGZZCPHX-PIFAWJIMSA-N
MW719.91 g/mol
LogP3.16
Rot. Bonds4

About [4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate

[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate (PubChem CID 142146041) has the molecular formula C35H65N3O12 and a molecular weight of 719.91 g/mol. Its IUPAC name is [4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate.

Molecular Properties

Compound Name[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate
PubChem CID142146041
Molecular FormulaC35H65N3O12
Molecular Weight719.91 g/mol
Exact Mass719.46
IUPAC Name[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate
SMILESCC.CC.CC(=O)OC1C(O)OC(C)CC1N(C)C.CC1C(=O)CC[C@](C)(OC=O)C[C@@H](C)C(=O)C(C)C2NC(=O)O[C@]2(C)COC1=O.CN
InChIInChI=1S/C20H29NO8.C10H19NO4.2C2H6.CH5N/c1-11-8-19(4,28-10-22)7-6-14(23)12(2)17(25)27-9-20(5)16(13(3)15(11)24)21-18(26)29-20;1-6-5-8(11(3)4)9(10(13)14-6)15-7(2)12;3*1-2/h10-13,16H,6-9H2,1-5H3,(H,21,26);6,8-10,13H,5H2,1-4H3;2*1-2H3;2H2,1H3/t11-,12?,13?,16?,19+,20-;;;;/m1..../s1
InChIKeyHHHIQCUGZZCPHX-PIFAWJIMSA-N
XLogP3.16
TPSA210.09 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.91
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate
CID 142252927
[(2S,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 134990487
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-18-(phenylmethoxycarbonylamino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate
CID 23267584
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
CID 10283703
[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-carbamoyloxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 59651533
diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate
CID 142837322
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-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-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11578084
(1S,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 170059045
[(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 11549592
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-(3-pyridin-3-ylprop-2-enylcarbamoyloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
CID 90725604
[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 11600386
[(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 23725178

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate?
The IUPAC name of [4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate (CID 142146041) is [4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate.
What is the SMILES notation for [4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate?
The canonical SMILES for [4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate is CC.CC.CC(=O)OC1C(O)OC(C)CC1N(C)C.CC1C(=O)CC[C@](C)(OC=O)C[C@@H](C)C(=O)C(C)C2NC(=O)O[C@]2(C)COC1=O.CN.
What is the InChIKey of [4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate?
The InChIKey is HHHIQCUGZZCPHX-PIFAWJIMSA-N. The full InChI is InChI=1S/C20H29NO8.C10H19NO4.2C2H6.CH5N/c1-11-8-19(4,28-10-22)7-6-14(23)12(2)17(25)27-9-20(5)16(13(3)15(11)24)21-18(26)29-20;1-6-5-8(11(3)4)9(10(13)14-6)15-7(2)12;3*1-2/h10-13,16H,6-9H2,1-5H3,(H,21,26);6,8-10,13H,5H2,1-4H3;2*1-2H3;2H2,1H3/t11-,12?,13?,16?,19+,20-;;;;/m1..../s1.
What are the key properties of [4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate?
[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate has a molecular weight of 719.91 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] acetate;ethane;methanamine;[(1S,9S,11R)-1,5,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate is sourced from PubChem (CID 142146041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).