[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

C37H46O12 — CID 73037325

IUPAC[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
SMILESCC=C(C)C(=O)OC1C2(C)CC3(O)C1(O)C1OC4(C(C)CC)OC15C1=CC(=O)OC(c6ccoc6)C1(C)CCC5(O4)C3(C)C2CC(=O)OC
InChIInChI=1S/C37H46O12/c1-9-19(3)27(40)46-28-31(6)18-33(41)32(7,22(31)15-24(38)43-8)34-13-12-30(5)23(16-25(39)45-26(30)21-11-14-44-17-21)36(34)29(35(28,33)42)47-37(48-34,49-36)20(4)10-2/h9,11,14,16-17,20,22,26,28-29,41-42H,10,12-13,15,18H2,1-8H3
InChIKeySPKRHHRYAOXOEE-UHFFFAOYSA-N
MW682.76 g/mol
LogP4.19
Rot. Bonds7

About [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

[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 (PubChem CID 73037325) has the molecular formula C37H46O12 and a molecular weight of 682.76 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID73037325
Molecular FormulaC37H46O12
Molecular Weight682.76 g/mol
Exact Mass682.30
IUPAC Name[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
SMILESCC=C(C)C(=O)OC1C2(C)CC3(O)C1(O)C1OC4(C(C)CC)OC15C1=CC(=O)OC(c6ccoc6)C1(C)CCC5(O4)C3(C)C2CC(=O)OC
InChIInChI=1S/C37H46O12/c1-9-19(3)27(40)46-28-31(6)18-33(41)32(7,22(31)15-24(38)43-8)34-13-12-30(5)23(16-25(39)45-26(30)21-11-14-44-17-21)36(34)29(35(28,33)42)47-37(48-34,49-36)20(4)10-2/h9,11,14,16-17,20,22,26,28-29,41-42H,10,12-13,15,18H2,1-8H3
InChIKeySPKRHHRYAOXOEE-UHFFFAOYSA-N
XLogP4.19
TPSA160.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.76
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(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
[(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
[(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
[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
[(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
[(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
[(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,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)-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
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC=C(C)C(=O)OC1C2(C)CC3(O)C1(O)C1OC4(C(C)CC)OC15C1=CC(=O)OC(c6ccoc6)C1(C)CCC5(O4)C3(C)C2CC(=O)OC.
What is the InChIKey of [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?
The InChIKey is SPKRHHRYAOXOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46O12/c1-9-19(3)27(40)46-28-31(6)18-33(41)32(7,22(31)15-24(38)43-8)34-13-12-30(5)23(16-25(39)45-26(30)21-11-14-44-17-21)36(34)29(35(28,33)42)47-37(48-34,49-36)20(4)10-2/h9,11,14,16-17,20,22,26,28-29,41-42H,10,12-13,15,18H2,1-8H3.
What are the key properties of [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?
[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 has a molecular weight of 682.76 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 73037325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).