(1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one

C51H80O11 — CID 163178861

IUPAC(1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one
SMILESCC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/C=C\C=C/C[C@@H](O)C[C@H]2C[C@@H](C[C@H]3C[C@H](C[C@H]4C[C@H](C[C@@H]5C[C@H](CC[C@@H]1C)OC(C)(C)O5)OC(C)(C)O4)OC(C)(C)O3)OC(C)(C)O2
InChIInChI=1S/C51H80O11/c1-35(2)47-36(3)25-26-38-28-40(57-48(4,5)55-38)30-42-32-44(61-50(8,9)59-42)34-45-33-43(60-51(10,11)62-45)31-41-29-39(56-49(6,7)58-41)27-37(52)23-21-19-17-15-13-12-14-16-18-20-22-24-46(53)54-47/h12-22,24,35-45,47,52H,23,25-34H2,1-11H3/b13-12-,16-14-,17-15-,20-18-,21-19-,24-22-/t36-,37+,38-,39-,40-,41-,42-,43-,44+,45+,47-/m0/s1
InChIKeyYICZOPJPBWWPHO-FLVOROHSSA-N
MW869.19 g/mol
LogP10.27
Rot. Bonds1

About (1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one

(1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one (PubChem CID 163178861) has the molecular formula C51H80O11 and a molecular weight of 869.19 g/mol. Its IUPAC name is (1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one.

Molecular Properties

Compound Name(1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one
PubChem CID163178861
Molecular FormulaC51H80O11
Molecular Weight869.19 g/mol
Exact Mass868.57
IUPAC Name(1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one
SMILESCC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/C=C\C=C/C[C@@H](O)C[C@H]2C[C@@H](C[C@H]3C[C@H](C[C@H]4C[C@H](C[C@@H]5C[C@H](CC[C@@H]1C)OC(C)(C)O5)OC(C)(C)O4)OC(C)(C)O3)OC(C)(C)O2
InChIInChI=1S/C51H80O11/c1-35(2)47-36(3)25-26-38-28-40(57-48(4,5)55-38)30-42-32-44(61-50(8,9)59-42)34-45-33-43(60-51(10,11)62-45)31-41-29-39(56-49(6,7)58-41)27-37(52)23-21-19-17-15-13-12-14-16-18-20-22-24-46(53)54-47/h12-22,24,35-45,47,52H,23,25-34H2,1-11H3/b13-12-,16-14-,17-15-,20-18-,21-19-,24-22-/t36-,37+,38-,39-,40-,41-,42-,43-,44+,45+,47-/m0/s1
InChIKeyYICZOPJPBWWPHO-FLVOROHSSA-N
XLogP10.27
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.19
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one?
The IUPAC name of (1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one (CID 163178861) is (1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one.
What is the SMILES notation for (1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one?
The canonical SMILES for (1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one is CC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/C=C\C=C/C[C@@H](O)C[C@H]2C[C@@H](C[C@H]3C[C@H](C[C@H]4C[C@H](C[C@@H]5C[C@H](CC[C@@H]1C)OC(C)(C)O5)OC(C)(C)O4)OC(C)(C)O3)OC(C)(C)O2.
What is the InChIKey of (1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one?
The InChIKey is YICZOPJPBWWPHO-FLVOROHSSA-N. The full InChI is InChI=1S/C51H80O11/c1-35(2)47-36(3)25-26-38-28-40(57-48(4,5)55-38)30-42-32-44(61-50(8,9)59-42)34-45-33-43(60-51(10,11)62-45)31-41-29-39(56-49(6,7)58-41)27-37(52)23-21-19-17-15-13-12-14-16-18-20-22-24-46(53)54-47/h12-22,24,35-45,47,52H,23,25-34H2,1-11H3/b13-12-,16-14-,17-15-,20-18-,21-19-,24-22-/t36-,37+,38-,39-,40-,41-,42-,43-,44+,45+,47-/m0/s1.
What are the key properties of (1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one?
(1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one has a molecular weight of 869.19 g/mol, XLogP of 10.27, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one is sourced from PubChem (CID 163178861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).