(1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol

C54H86O13 — CID 59749838

About (1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol

(1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol (PubChem CID 59749838) has the molecular formula C54H86O13 and a molecular weight of 943.27 g/mol. Its IUPAC name is (1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol
• PubChem CID: 59749838
• Molecular Formula: C54H86O13
• Molecular Weight: 943.27 g/mol
• Exact Mass: 942.61
• IUPAC Name: (1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol
• SMILES: C=CC[C@H](C)[C@H](C)C[C@@H](O)[C@H](O)[C@@H]1CC[C@@]2(C)O[C@@]3(C)C[C@@]4(C)O[C@H]5/C=C\C[C@H]6O[C@H]7C[C@H]8O[C@H]9C[C@@]%10(C)OC(C)(C)[C@H](O)C[C@@H]%10O[C@]9(C)CC[C@]8(C)O[C@]7(C)C[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3C[C@@H]2O1
• InChI: InChI=1S/C54H86O13/c1-13-15-30(2)31(3)22-32(55)46(57)35-18-19-49(7)40(60-35)25-43-54(12,67-49)29-53(11)39(61-43)23-36-34(63-53)17-14-16-33-37(58-36)27-51(9)42(59-33)26-41-50(8,66-51)21-20-48(6)45(62-41)28-52(10)44(64-48)24-38(56)47(4,5)65-52/h13-14,17,30-46,55-57H,1,15-16,18-29H2,2-12H3/b17-14-/t30-,31+,32+,33+,34-,35-,36+,37-,38+,39-,40-,41+,42-,43+,44-,45-,46-,48+,49+,50-,51+,52+,53+,54-/m0/s1
• InChIKey: PVLRTPXCGWQHPQ-RVYVJGGSSA-N
• XLogP: 7.36
• TPSA: 152.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.27
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol?

The IUPAC name of (1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol (CID 59749838) is (1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol.

What is the SMILES notation for (1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol?

The canonical SMILES for (1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol is C=CC[C@H](C)[C@H](C)C[C@@H](O)[C@H](O)[C@@H]1CC[C@@]2(C)O[C@@]3(C)C[C@@]4(C)O[C@H]5/C=C\C[C@H]6O[C@H]7C[C@H]8O[C@H]9C[C@@]%10(C)OC(C)(C)[C@H](O)C[C@@H]%10O[C@]9(C)CC[C@]8(C)O[C@]7(C)C[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3C[C@@H]2O1.

What is the InChIKey of (1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol?

The InChIKey is PVLRTPXCGWQHPQ-RVYVJGGSSA-N. The full InChI is InChI=1S/C54H86O13/c1-13-15-30(2)31(3)22-32(55)46(57)35-18-19-49(7)40(60-35)25-43-54(12,67-49)29-53(11)39(61-43)23-36-34(63-53)17-14-16-33-37(58-36)27-51(9)42(59-33)26-41-50(8,66-51)21-20-48(6)45(62-41)28-52(10)44(64-48)24-38(56)47(4,5)65-52/h13-14,17,30-46,55-57H,1,15-16,18-29H2,2-12H3/b17-14-/t30-,31+,32+,33+,34-,35-,36+,37-,38+,39-,40-,41+,42-,43+,44-,45-,46-,48+,49+,50-,51+,52+,53+,54-/m0/s1.

What are the key properties of (1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol?

(1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol has a molecular weight of 943.27 g/mol, XLogP of 7.36, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol is sourced from PubChem (CID 59749838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).