(1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C34H45N3O10 — CID 59982640

IUPAC(1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCC1OC(OCC2O[C@H]3OC(C)(C)OC3[C@H]3OC(C)(C)O[C@@H]23)C(N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C34H45N3O10/c1-7-23-26(39-18-21-13-15-22(38-6)16-14-21)28(40-17-20-11-9-8-10-12-20)25(36-37-35)31(42-23)41-19-24-27-29(45-33(2,3)44-27)30-32(43-24)47-34(4,5)46-30/h8-16,23-32H,7,17-19H2,1-6H3/t23?,24?,25?,26-,27-,28+,29-,30?,31?,32-/m0/s1
InChIKeyKZAKSKUCMFDUNZ-GNUQQKJBSA-N
MW655.75 g/mol
LogP5.39
Rot. Bonds12

About (1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 59982640) has the molecular formula C34H45N3O10 and a molecular weight of 655.75 g/mol. Its IUPAC name is (1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID59982640
Molecular FormulaC34H45N3O10
Molecular Weight655.75 g/mol
Exact Mass655.31
IUPAC Name(1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCC1OC(OCC2O[C@H]3OC(C)(C)OC3[C@H]3OC(C)(C)O[C@@H]23)C(N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C34H45N3O10/c1-7-23-26(39-18-21-13-15-22(38-6)16-14-21)28(40-17-20-11-9-8-10-12-20)25(36-37-35)31(42-23)41-19-24-27-29(45-33(2,3)44-27)30-32(43-24)47-34(4,5)46-30/h8-16,23-32H,7,17-19H2,1-6H3/t23?,24?,25?,26-,27-,28+,29-,30?,31?,32-/m0/s1
InChIKeyKZAKSKUCMFDUNZ-GNUQQKJBSA-N
XLogP5.39
TPSA141.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane 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

[(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol
CID 102420194
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11104722
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11093967
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
(2S,3S,4S,5R,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxepan-3-ol
CID 71618827
(3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene
CID 12016260
(4R,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 159428449
(3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 126970029
[(2R,3S,4R,5R)-5-azido-6-fluoro-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11802442
[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] acetate
CID 10462678
tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate
CID 59765613
(4R,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 70920316

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 59982640) is (1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CCC1OC(OCC2O[C@H]3OC(C)(C)OC3[C@H]3OC(C)(C)O[C@@H]23)C(N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OCc1ccc(OC)cc1.
What is the InChIKey of (1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is KZAKSKUCMFDUNZ-GNUQQKJBSA-N. The full InChI is InChI=1S/C34H45N3O10/c1-7-23-26(39-18-21-13-15-22(38-6)16-14-21)28(40-17-20-11-9-8-10-12-20)25(36-37-35)31(42-23)41-19-24-27-29(45-33(2,3)44-27)30-32(43-24)47-34(4,5)46-30/h8-16,23-32H,7,17-19H2,1-6H3/t23?,24?,25?,26-,27-,28+,29-,30?,31?,32-/m0/s1.
What are the key properties of (1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 655.75 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 59982640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).