2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one

C88H126O27 — CID 158885902

About 2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one

2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one (PubChem CID 158885902) has the molecular formula C88H126O27 and a molecular weight of 1615.95 g/mol. Its IUPAC name is 2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one.

Molecular Properties

• Compound Name: 2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one
• PubChem CID: 158885902
• Molecular Formula: C88H126O27
• Molecular Weight: 1615.95 g/mol
• Exact Mass: 1614.85
• IUPAC Name: 2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one
• SMILES: C=C1CC(CCC23CC4OC5C(OC6CCC(CC(=O)O)OC6C5O2)C4O3)OC1CCC1CC(C)C(=C)C(CC2OC3CC4OC(C)(C)OCC4OC3C(C)C2O)O1.C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC2OC(C)(C)OCC2OC1C8C)OC7C6O3)C5O4
• InChI: InChI=1S/C44H64O14.C44H62O13/c1-20-13-24(50-29(22(20)3)16-31-36(47)23(4)37-32(52-31)17-30-34(55-37)19-48-43(5,6)56-30)7-9-27-21(2)14-26(49-27)11-12-44-18-33-39(57-44)40-41(54-33)42(58-44)38-28(53-40)10-8-25(51-38)15-35(45)46;1-20-13-24-7-9-27-21(2)14-26(47-27)11-12-44-18-33-39(56-44)40-41(52-33)42(57-44)38-28(51-40)10-8-25(49-38)15-35(45)54-37-23(4)36-32(50-31(37)16-29(48-24)22(20)3)17-30-34(53-36)19-46-43(5,6)55-30/h20,23-34,36-42,47H,2-3,7-19H2,1,4-6H3,(H,45,46);20,23-34,36-42H,2-3,7-19H2,1,4-6H3
• InChIKey: JDPYOEGMGUFKAH-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 286.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.95
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one?

The IUPAC name of 2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one (CID 158885902) is 2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one.

What is the SMILES notation for 2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one?

The canonical SMILES for 2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one is C=C1CC(CCC23CC4OC5C(OC6CCC(CC(=O)O)OC6C5O2)C4O3)OC1CCC1CC(C)C(=C)C(CC2OC3CC4OC(C)(C)OCC4OC3C(C)C2O)O1.C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC2OC(C)(C)OCC2OC1C8C)OC7C6O3)C5O4.

What is the InChIKey of 2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one?

The InChIKey is JDPYOEGMGUFKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64O14.C44H62O13/c1-20-13-24(50-29(22(20)3)16-31-36(47)23(4)37-32(52-31)17-30-34(55-37)19-48-43(5,6)56-30)7-9-27-21(2)14-26(49-27)11-12-44-18-33-39(57-44)40-41(54-33)42(58-44)38-28(53-40)10-8-25(51-38)15-35(45)46;1-20-13-24-7-9-27-21(2)14-26(47-27)11-12-44-18-33-39(56-44)40-41(52-33)42(57-44)38-28(51-40)10-8-25(49-38)15-35(45)54-37-23(4)36-32(50-31(37)16-29(48-24)22(20)3)17-30-34(53-36)19-46-43(5,6)55-30/h20,23-34,36-42,47H,2-3,7-19H2,1,4-6H3,(H,45,46);20,23-34,36-42H,2-3,7-19H2,1,4-6H3.

What are the key properties of 2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one?

2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one has a molecular weight of 1615.95 g/mol, XLogP of 9.51, 10 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one is sourced from PubChem (CID 158885902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).