[(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate

C31H37NO9 — CID 154718177

IUPAC[(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H](OCc3ccccc3)[C@]2(N)[C@H](OC(C)=O)[C@H]2O[C@@]12COCc1ccccc1
InChIInChI=1S/C31H37NO9/c1-18(33)37-25-22-23-24(40-29(3,4)39-23)26(36-16-21-13-9-6-10-14-21)31(22,32)28(38-19(2)34)27-30(25,41-27)17-35-15-20-11-7-5-8-12-20/h5-14,22-28H,15-17,32H2,1-4H3/t22-,23+,24+,25+,26+,27+,28+,30-,31-/m0/s1
InChIKeyKOYPUFXLRGJTSD-WFKCWWMRSA-N
MW567.64 g/mol
LogP2.65
Rot. Bonds9

About [(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate

[(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate (PubChem CID 154718177) has the molecular formula C31H37NO9 and a molecular weight of 567.64 g/mol. Its IUPAC name is [(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate
PubChem CID154718177
Molecular FormulaC31H37NO9
Molecular Weight567.64 g/mol
Exact Mass567.25
IUPAC Name[(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H](OCc3ccccc3)[C@]2(N)[C@H](OC(C)=O)[C@H]2O[C@@]12COCc1ccccc1
InChIInChI=1S/C31H37NO9/c1-18(33)37-25-22-23-24(40-29(3,4)39-23)26(36-16-21-13-9-6-10-14-21)31(22,32)28(38-19(2)34)27-30(25,41-27)17-35-15-20-11-7-5-8-12-20/h5-14,22-28H,15-17,32H2,1-4H3/t22-,23+,24+,25+,26+,27+,28+,30-,31-/m0/s1
InChIKeyKOYPUFXLRGJTSD-WFKCWWMRSA-N
XLogP2.65
TPSA128.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate with MolForge

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Related Compounds

(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoic acid
CID 135235559
CID 123841413
CID 123841413
methyl (5R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate
CID 126587243
ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate
CID 135235540
[(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate
CID 10893889
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394
[(1R,3R,4R,5R,6R,7R)-7-acetyloxy-4,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
CID 102507208
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
(5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 91248340
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
[(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11285509

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate?
The IUPAC name of [(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate (CID 154718177) is [(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate.
What is the SMILES notation for [(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate?
The canonical SMILES for [(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H](OCc3ccccc3)[C@]2(N)[C@H](OC(C)=O)[C@H]2O[C@@]12COCc1ccccc1.
What is the InChIKey of [(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate?
The InChIKey is KOYPUFXLRGJTSD-WFKCWWMRSA-N. The full InChI is InChI=1S/C31H37NO9/c1-18(33)37-25-22-23-24(40-29(3,4)39-23)26(36-16-21-13-9-6-10-14-21)31(22,32)28(38-19(2)34)27-30(25,41-27)17-35-15-20-11-7-5-8-12-20/h5-14,22-28H,15-17,32H2,1-4H3/t22-,23+,24+,25+,26+,27+,28+,30-,31-/m0/s1.
What are the key properties of [(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate?
[(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate has a molecular weight of 567.64 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate is sourced from PubChem (CID 154718177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).