(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one

C47H62O10 — CID 11051025

IUPAC(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one
SMILESCC1=CC(=O)O[C@H]2C[C@H]3O[C@H]4C[C@@H](C)[C@H]5O[C@H]6C[C@H]7O[C@@](C)(CCOCc8ccccc8)[C@H](OCc8ccccc8)C[C@]7(C)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@]3(C)O[C@H]12
InChIInChI=1S/C47H62O10/c1-29-21-34-36(25-46(5)37(52-34)23-35-43(56-46)30(2)22-41(48)53-35)51-33-17-18-45(4)38(54-42(29)33)24-39-47(6,57-45)26-40(50-28-32-15-11-8-12-16-32)44(3,55-39)19-20-49-27-31-13-9-7-10-14-31/h7-16,22,29,33-40,42-43H,17-21,23-28H2,1-6H3/t29-,33+,34+,35+,36-,37-,38+,39-,40-,42-,43-,44+,45-,46+,47+/m1/s1
InChIKeyCSYIJKJODSIJMO-BBTOJQRYSA-N
MW787.00 g/mol
LogP7.58
Rot. Bonds8

About (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one

(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one (PubChem CID 11051025) has the molecular formula C47H62O10 and a molecular weight of 787.00 g/mol. Its IUPAC name is (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one.

Molecular Properties

Compound Name(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one
PubChem CID11051025
Molecular FormulaC47H62O10
Molecular Weight787.00 g/mol
Exact Mass786.43
IUPAC Name(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one
SMILESCC1=CC(=O)O[C@H]2C[C@H]3O[C@H]4C[C@@H](C)[C@H]5O[C@H]6C[C@H]7O[C@@](C)(CCOCc8ccccc8)[C@H](OCc8ccccc8)C[C@]7(C)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@]3(C)O[C@H]12
InChIInChI=1S/C47H62O10/c1-29-21-34-36(25-46(5)37(52-34)23-35-43(56-46)30(2)22-41(48)53-35)51-33-17-18-45(4)38(54-42(29)33)24-39-47(6,57-45)26-40(50-28-32-15-11-8-12-16-32)44(3,55-39)19-20-49-27-31-13-9-7-10-14-31/h7-16,22,29,33-40,42-43H,17-21,23-28H2,1-6H3/t29-,33+,34+,35+,36-,37-,38+,39-,40-,42-,43-,44+,45-,46+,47+/m1/s1
InChIKeyCSYIJKJODSIJMO-BBTOJQRYSA-N
XLogP7.58
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.00
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one with MolForge

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Related Compounds

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CID 162860016
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CID 135048502
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(1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol
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(4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one?
The IUPAC name of (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one (CID 11051025) is (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one.
What is the SMILES notation for (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one?
The canonical SMILES for (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one is CC1=CC(=O)O[C@H]2C[C@H]3O[C@H]4C[C@@H](C)[C@H]5O[C@H]6C[C@H]7O[C@@](C)(CCOCc8ccccc8)[C@H](OCc8ccccc8)C[C@]7(C)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@]3(C)O[C@H]12.
What is the InChIKey of (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one?
The InChIKey is CSYIJKJODSIJMO-BBTOJQRYSA-N. The full InChI is InChI=1S/C47H62O10/c1-29-21-34-36(25-46(5)37(52-34)23-35-43(56-46)30(2)22-41(48)53-35)51-33-17-18-45(4)38(54-42(29)33)24-39-47(6,57-45)26-40(50-28-32-15-11-8-12-16-32)44(3,55-39)19-20-49-27-31-13-9-7-10-14-31/h7-16,22,29,33-40,42-43H,17-21,23-28H2,1-6H3/t29-,33+,34+,35+,36-,37-,38+,39-,40-,42-,43-,44+,45-,46+,47+/m1/s1.
What are the key properties of (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one?
(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one has a molecular weight of 787.00 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one is sourced from PubChem (CID 11051025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).