(1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione

C36H42O10 — CID 134842831

IUPAC(1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione
SMILESC[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC[C@]5(C)C(=O)[C@@H](C)[C@H]2[C@H]15)C[C@]12OC(=O)C[C@@]1(O)OC(C)(C)[C@@H]2CC=C4[C@@H]3OCc1ccccc1
InChIInChI=1S/C36H42O10/c1-18-24-26-25(19(2)30(39)42-26)44-36-27(24)32(5,28(18)38)13-14-33(46-36)17-34-22(31(3,4)45-35(34,40)15-23(37)43-34)12-11-21(33)29(36)41-16-20-9-7-6-8-10-20/h6-11,18-19,22,24-27,29,40H,12-17H2,1-5H3/t18-,19-,22-,24+,25+,26+,27-,29-,32-,33-,34+,35+,36-/m0/s1
InChIKeyLNLZUCYPPQBNLZ-DCPLNPMSSA-N
MW634.72 g/mol
LogP3.77
Rot. Bonds3

About (1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione

(1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione (PubChem CID 134842831) has the molecular formula C36H42O10 and a molecular weight of 634.72 g/mol. Its IUPAC name is (1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione.

Molecular Properties

Compound Name(1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione
PubChem CID134842831
Molecular FormulaC36H42O10
Molecular Weight634.72 g/mol
Exact Mass634.28
IUPAC Name(1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione
SMILESC[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC[C@]5(C)C(=O)[C@@H](C)[C@H]2[C@H]15)C[C@]12OC(=O)C[C@@]1(O)OC(C)(C)[C@@H]2CC=C4[C@@H]3OCc1ccccc1
InChIInChI=1S/C36H42O10/c1-18-24-26-25(19(2)30(39)42-26)44-36-27(24)32(5,28(18)38)13-14-33(46-36)17-34-22(31(3,4)45-35(34,40)15-23(37)43-34)12-11-21(33)29(36)41-16-20-9-7-6-8-10-20/h6-11,18-19,22,24-27,29,40H,12-17H2,1-5H3/t18-,19-,22-,24+,25+,26+,27-,29-,32-,33-,34+,35+,36-/m0/s1
InChIKeyLNLZUCYPPQBNLZ-DCPLNPMSSA-N
XLogP3.77
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.72
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione with MolForge

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Related Compounds

1-[2-[(6-Ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
CID 18716253
(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
CID 54672442
(1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione
CID 54672443
(1S,3R,4S,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione
CID 54672444
(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
CID 102344310
(1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione
CID 134839099
(1S,3R,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione
CID 139255309
(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
CID 139255310
[(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate
CID 139255311
(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
CID 139255312
[(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate
CID 139255313
(1R,2S,3S,6R,7R,10R,12S,15S,17S,18S,19R,22S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-hydroxy-3',7,15,17-tetramethyl-2-phenylmethoxyspiro[8,20,21-trioxahexacyclo[10.8.1.11,15.03,12.06,10.018,22]docosane-19,5'-oxolane]-2',9,16-trione
CID 168329200

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione?
The IUPAC name of (1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione (CID 134842831) is (1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione.
What is the SMILES notation for (1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione?
The canonical SMILES for (1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione is C[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC[C@]5(C)C(=O)[C@@H](C)[C@H]2[C@H]15)C[C@]12OC(=O)C[C@@]1(O)OC(C)(C)[C@@H]2CC=C4[C@@H]3OCc1ccccc1.
What is the InChIKey of (1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione?
The InChIKey is LNLZUCYPPQBNLZ-DCPLNPMSSA-N. The full InChI is InChI=1S/C36H42O10/c1-18-24-26-25(19(2)30(39)42-26)44-36-27(24)32(5,28(18)38)13-14-33(46-36)17-34-22(31(3,4)45-35(34,40)15-23(37)43-34)12-11-21(33)29(36)41-16-20-9-7-6-8-10-20/h6-11,18-19,22,24-27,29,40H,12-17H2,1-5H3/t18-,19-,22-,24+,25+,26+,27-,29-,32-,33-,34+,35+,36-/m0/s1.
What are the key properties of (1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione?
(1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione has a molecular weight of 634.72 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,10S,14S,15S,17R,18S,21R,22S,23S,25S,29S)-7-hydroxy-9,9,18,23,25-pentamethyl-14-phenylmethoxy-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione is sourced from PubChem (CID 134842831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).