[6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

C48H66O16 — CID 70207977

IUPAC[6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
SMILESC=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)C3CCC4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC1(C)OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2O1
InChIInChI=1S/C48H66O16/c1-23(20-57-46(12)63-42-41(61-31(9)53)40(60-30(8)52)35(21-56-27(5)49)62-43(42)64-46)24(2)38(55)39(59-29(7)51)26(4)37-34(58-28(6)50)19-45(11)36-14-13-32-25(3)33(54)15-16-47(32)22-48(36,47)18-17-44(37,45)10/h15-16,23,25-26,32,34-37,39-43H,2,13-14,17-22H2,1,3-12H3/t23-,25-,26-,32?,34-,35?,36?,37-,39+,40?,41?,42?,43?,44+,45-,46?,47+,48-/m0/s1
InChIKeyKQCRADRTXXXAIX-XASUOYIVSA-N
MW899.04 g/mol
LogP5.51
Rot. Bonds14

About [6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

[6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (PubChem CID 70207977) has the molecular formula C48H66O16 and a molecular weight of 899.04 g/mol. Its IUPAC name is [6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
PubChem CID70207977
Molecular FormulaC48H66O16
Molecular Weight899.04 g/mol
Exact Mass898.44
IUPAC Name[6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
SMILESC=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)C3CCC4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC1(C)OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2O1
InChIInChI=1S/C48H66O16/c1-23(20-57-46(12)63-42-41(61-31(9)53)40(60-30(8)52)35(21-56-27(5)49)62-43(42)64-46)24(2)38(55)39(59-29(7)51)26(4)37-34(58-28(6)50)19-45(11)36-14-13-32-25(3)33(54)15-16-47(32)22-48(36,47)18-17-44(37,45)10/h15-16,23,25-26,32,34-37,39-43H,2,13-14,17-22H2,1,3-12H3/t23-,25-,26-,32?,34-,35?,36?,37-,39+,40?,41?,42?,43?,44+,45-,46?,47+,48-/m0/s1
InChIKeyKQCRADRTXXXAIX-XASUOYIVSA-N
XLogP5.51
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.04
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate with MolForge

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Related Compounds

[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-methoxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 57397729
[5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate
CID 76535518
[15-(3-acetyloxy-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 75288711
4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid
CID 57390710
[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 57331958
[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 152906976
[15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 75288194
[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 88567146
[(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 70204373
[[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride
CID 159626047
[(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 70208235
[(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate
CID 123414518

Frequently Asked Questions

What is the IUPAC name of [6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The IUPAC name of [6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (CID 70207977) is [6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.
What is the SMILES notation for [6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The canonical SMILES for [6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)C3CCC4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC1(C)OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2O1.
What is the InChIKey of [6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The InChIKey is KQCRADRTXXXAIX-XASUOYIVSA-N. The full InChI is InChI=1S/C48H66O16/c1-23(20-57-46(12)63-42-41(61-31(9)53)40(60-30(8)52)35(21-56-27(5)49)62-43(42)64-46)24(2)38(55)39(59-29(7)51)26(4)37-34(58-28(6)50)19-45(11)36-14-13-32-25(3)33(54)15-16-47(32)22-48(36,47)18-17-44(37,45)10/h15-16,23,25-26,32,34-37,39-43H,2,13-14,17-22H2,1,3-12H3/t23-,25-,26-,32?,34-,35?,36?,37-,39+,40?,41?,42?,43?,44+,45-,46?,47+,48-/m0/s1.
What are the key properties of [6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
[6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate has a molecular weight of 899.04 g/mol, XLogP of 5.51, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is sourced from PubChem (CID 70207977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).