[(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate

C39H48O13 — CID 163025260

IUPAC[(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1[C@]2(C)C[C@]3(O)[C@@]1(OC(C)=O)[C@H]1O[C@@]4([C@H](C)CC)O[C@@]5(CC[C@]6(C)C(=CC(=O)O[C@H]6c6ccoc6)[C@@]15O4)[C@]3(C)[C@H]2CC(=O)OC
InChIInChI=1S/C39H48O13/c1-10-20(3)29(43)48-30-33(7)19-35(44)34(8,24(33)16-26(41)45-9)36-14-13-32(6)25(17-27(42)47-28(32)23-12-15-46-18-23)37(36)31(38(30,35)49-22(5)40)50-39(51-36,52-37)21(4)11-2/h10,12,15,17-18,21,24,28,30-31,44H,11,13-14,16,19H2,1-9H3/t21-,24+,28+,30+,31+,32-,33-,34-,35-,36+,37-,38+,39+/m1/s1
InChIKeyHOKJOPUNHSFUMB-ZUMCDACPSA-N
MW724.80 g/mol
LogP4.76
Rot. Bonds8

About [(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate

[(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate (PubChem CID 163025260) has the molecular formula C39H48O13 and a molecular weight of 724.80 g/mol. Its IUPAC name is [(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate
PubChem CID163025260
Molecular FormulaC39H48O13
Molecular Weight724.80 g/mol
Exact Mass724.31
IUPAC Name[(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1[C@]2(C)C[C@]3(O)[C@@]1(OC(C)=O)[C@H]1O[C@@]4([C@H](C)CC)O[C@@]5(CC[C@]6(C)C(=CC(=O)O[C@H]6c6ccoc6)[C@@]15O4)[C@]3(C)[C@H]2CC(=O)OC
InChIInChI=1S/C39H48O13/c1-10-20(3)29(43)48-30-33(7)19-35(44)34(8,24(33)16-26(41)45-9)36-14-13-32(6)25(17-27(42)47-28(32)23-12-15-46-18-23)37(36)31(38(30,35)49-22(5)40)50-39(51-36,52-37)21(4)11-2/h10,12,15,17-18,21,24,28,30-31,44H,11,13-14,16,19H2,1-9H3/t21-,24+,28+,30+,31+,32-,33-,34-,35-,36+,37-,38+,39+/m1/s1
InChIKeyHOKJOPUNHSFUMB-ZUMCDACPSA-N
XLogP4.76
TPSA166.26 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.80
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

[(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate
CID 101396719
[12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate
CID 73037325
[(1S,3S,4S,5S,10R,12S,14R,15S,16R,18R,19S,20R,22S)-3-acetyloxy-12-[(2S)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate
CID 162821284
[(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate
CID 162903336
[19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate
CID 74399452
[(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate
CID 163186638
[(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate
CID 163187951
[(1R,6S,7S,10S,11S,12R,14R,15R,16S,18S)-14-acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] (Z)-2-methylbut-2-enoate
CID 162934963
[(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] (E)-2-methylbut-2-enoate
CID 44613656
[6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylbut-2-enoate
CID 75082594
[6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] 2-methylbut-2-enoate
CID 74321970
[6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate
CID 163115059

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate?
The IUPAC name of [(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate (CID 163025260) is [(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@H]1[C@]2(C)C[C@]3(O)[C@@]1(OC(C)=O)[C@H]1O[C@@]4([C@H](C)CC)O[C@@]5(CC[C@]6(C)C(=CC(=O)O[C@H]6c6ccoc6)[C@@]15O4)[C@]3(C)[C@H]2CC(=O)OC.
What is the InChIKey of [(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate?
The InChIKey is HOKJOPUNHSFUMB-ZUMCDACPSA-N. The full InChI is InChI=1S/C39H48O13/c1-10-20(3)29(43)48-30-33(7)19-35(44)34(8,24(33)16-26(41)45-9)36-14-13-32(6)25(17-27(42)47-28(32)23-12-15-46-18-23)37(36)31(38(30,35)49-22(5)40)50-39(51-36,52-37)21(4)11-2/h10,12,15,17-18,21,24,28,30-31,44H,11,13-14,16,19H2,1-9H3/t21-,24+,28+,30+,31+,32-,33-,34-,35-,36+,37-,38+,39+/m1/s1.
What are the key properties of [(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate?
[(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate has a molecular weight of 724.80 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163025260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).