2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate

C60H78O14 — CID 59751062

IUPAC2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate
SMILESC=C(COC(=O)c1ccc2ccccc2c1)C[C@@H]1C[C@H](O)[C@@H]2O[C@@H]3C[C@]4(C)O[C@@H]5/C=C\C[C@@H]6O[C@H]7C(C/C=C\CC6OC5CCCC4OC3CC2O1)OC1CC2OC3CC(=O)O[C@H]3C[C@@H](C)C[C@@]2(C)O[C@H]1C[C@@H]7C
InChIInChI=1S/C60H78O14/c1-33-23-46-49(29-55(62)70-46)69-54-28-48-50(74-59(54,4)30-33)24-35(3)56-45(67-48)15-9-8-14-41-42(71-56)16-10-18-44-43(66-41)17-11-19-53-60(5,73-44)31-52-47(68-53)27-51-57(72-52)40(61)26-39(65-51)22-34(2)32-64-58(63)38-21-20-36-12-6-7-13-37(36)25-38/h6-10,12-13,18,20-21,25,33,35,39-54,56-57,61H,2,11,14-17,19,22-24,26-32H2,1,3-5H3/b9-8-,18-10-/t33-,35+,39-,40+,41?,42+,43?,44-,45?,46+,47?,48?,49?,50+,51?,52-,53?,54?,56-,57+,59-,60+/m1/s1
InChIKeySVEXPCVPDFTFOL-QIVJSYAKSA-N
MW1023.27 g/mol
LogP8.76
Rot. Bonds5

About 2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate

2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate (PubChem CID 59751062) has the molecular formula C60H78O14 and a molecular weight of 1023.27 g/mol. Its IUPAC name is 2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate
PubChem CID59751062
Molecular FormulaC60H78O14
Molecular Weight1023.27 g/mol
Exact Mass1022.54
IUPAC Name2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate
SMILESC=C(COC(=O)c1ccc2ccccc2c1)C[C@@H]1C[C@H](O)[C@@H]2O[C@@H]3C[C@]4(C)O[C@@H]5/C=C\C[C@@H]6O[C@H]7C(C/C=C\CC6OC5CCCC4OC3CC2O1)OC1CC2OC3CC(=O)O[C@H]3C[C@@H](C)C[C@@]2(C)O[C@H]1C[C@@H]7C
InChIInChI=1S/C60H78O14/c1-33-23-46-49(29-55(62)70-46)69-54-28-48-50(74-59(54,4)30-33)24-35(3)56-45(67-48)15-9-8-14-41-42(71-56)16-10-18-44-43(66-41)17-11-19-53-60(5,73-44)31-52-47(68-53)27-51-57(72-52)40(61)26-39(65-51)22-34(2)32-64-58(63)38-21-20-36-12-6-7-13-37(36)25-38/h6-10,12-13,18,20-21,25,33,35,39-54,56-57,61H,2,11,14-17,19,22-24,26-32H2,1,3-5H3/b9-8-,18-10-/t33-,35+,39-,40+,41?,42+,43?,44-,45?,46+,47?,48?,49?,50+,51?,52-,53?,54?,56-,57+,59-,60+/m1/s1
InChIKeySVEXPCVPDFTFOL-QIVJSYAKSA-N
XLogP8.76
TPSA155.90 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.27
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate?
The IUPAC name of 2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate (CID 59751062) is 2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate.
What is the SMILES notation for 2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate?
The canonical SMILES for 2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate is C=C(COC(=O)c1ccc2ccccc2c1)C[C@@H]1C[C@H](O)[C@@H]2O[C@@H]3C[C@]4(C)O[C@@H]5/C=C\C[C@@H]6O[C@H]7C(C/C=C\CC6OC5CCCC4OC3CC2O1)OC1CC2OC3CC(=O)O[C@H]3C[C@@H](C)C[C@@]2(C)O[C@H]1C[C@@H]7C.
What is the InChIKey of 2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate?
The InChIKey is SVEXPCVPDFTFOL-QIVJSYAKSA-N. The full InChI is InChI=1S/C60H78O14/c1-33-23-46-49(29-55(62)70-46)69-54-28-48-50(74-59(54,4)30-33)24-35(3)56-45(67-48)15-9-8-14-41-42(71-56)16-10-18-44-43(66-41)17-11-19-53-60(5,73-44)31-52-47(68-53)27-51-57(72-52)40(61)26-39(65-51)22-34(2)32-64-58(63)38-21-20-36-12-6-7-13-37(36)25-38/h6-10,12-13,18,20-21,25,33,35,39-54,56-57,61H,2,11,14-17,19,22-24,26-32H2,1,3-5H3/b9-8-,18-10-/t33-,35+,39-,40+,41?,42+,43?,44-,45?,46+,47?,48?,49?,50+,51?,52-,53?,54?,56-,57+,59-,60+/m1/s1.
What are the key properties of 2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate?
2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate has a molecular weight of 1023.27 g/mol, XLogP of 8.76, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate is sourced from PubChem (CID 59751062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).