methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate

C34H45NO11 — CID 101488558

IUPACmethyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate
SMILESCOC(=O)[C@@H](N)[C@@H]1[C@@H](O[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)O[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H45NO11/c1-20-26(38-17-21-13-9-7-10-14-21)28(39-18-22-15-11-8-12-16-22)24(25(35)30(36)37-6)31(41-20)45-34-29(44-33(4,5)46-34)27-23(19-40-34)42-32(2,3)43-27/h7-16,20,23-29,31H,17-19,35H2,1-6H3/t20-,23+,24-,25-,26-,27+,28-,29-,31+,34-/m0/s1
InChIKeyJBUZWUGMSGMDIV-ZHCRUDPMSA-N
MW643.73 g/mol
LogP3.39
Rot. Bonds10

About methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate

methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate (PubChem CID 101488558) has the molecular formula C34H45NO11 and a molecular weight of 643.73 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate
PubChem CID101488558
Molecular FormulaC34H45NO11
Molecular Weight643.73 g/mol
Exact Mass643.30
IUPAC Namemethyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate
SMILESCOC(=O)[C@@H](N)[C@@H]1[C@@H](O[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)O[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H45NO11/c1-20-26(38-17-21-13-9-7-10-14-21)28(39-18-22-15-11-8-12-16-22)24(25(35)30(36)37-6)31(41-20)45-34-29(44-33(4,5)46-34)27-23(19-40-34)42-32(2,3)43-27/h7-16,20,23-29,31H,17-19,35H2,1-6H3/t20-,23+,24-,25-,26-,27+,28-,29-,31+,34-/m0/s1
InChIKeyJBUZWUGMSGMDIV-ZHCRUDPMSA-N
XLogP3.39
TPSA135.39 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate with MolForge

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Related Compounds

methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate
CID 135012486
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate
CID 101488565
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274
benzyl N-[[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl]carbamate
CID 58649066
benzyl N-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl]carbamate
CID 78426760
(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 163073134
[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 25425999
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate?
The IUPAC name of methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate (CID 101488558) is methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate?
The canonical SMILES for methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate is COC(=O)[C@@H](N)[C@@H]1[C@@H](O[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)O[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate?
The InChIKey is JBUZWUGMSGMDIV-ZHCRUDPMSA-N. The full InChI is InChI=1S/C34H45NO11/c1-20-26(38-17-21-13-9-7-10-14-21)28(39-18-22-15-11-8-12-16-22)24(25(35)30(36)37-6)31(41-20)45-34-29(44-33(4,5)46-34)27-23(19-40-34)42-32(2,3)43-27/h7-16,20,23-29,31H,17-19,35H2,1-6H3/t20-,23+,24-,25-,26-,27+,28-,29-,31+,34-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate?
methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate has a molecular weight of 643.73 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate is sourced from PubChem (CID 101488558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).