(1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione

C80H136O20 — CID 10057310

About (1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione

(1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione (PubChem CID 10057310) has the molecular formula C80H136O20 and a molecular weight of 1417.95 g/mol. Its IUPAC name is (1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione.

Molecular Properties

• Compound Name: (1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione
• PubChem CID: 10057310
• Molecular Formula: C80H136O20
• Molecular Weight: 1417.95 g/mol
• Exact Mass: 1416.96
• IUPAC Name: (1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione
• SMILES: CO[C@H]1C[C@H](CC[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)[C@H]2C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]3CC=C[C@@H](C[C@@H](O)C/C=C(C)/C=C/C(=O)O[C@@H](C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]4CC=C[C@@H](C[C@@H](O)C/C=C(C)/C=C/C(=O)O2)O4)O3)O[C@@H](C)C1
• InChI: InChI=1S/C80H136O20/c1-47-23-29-59(81)38-62-20-18-22-64(98-62)45-74(94-16)55(9)72(85)46-75(57(11)79(89)51(5)35-49(3)25-31-65-40-67(91-13)36-52(6)95-65)100-77(87)34-27-48(2)24-30-60(82)39-61-19-17-21-63(97-61)44-73(93-15)54(8)70(83)42-69(99-76(86)33-26-47)43-71(84)56(10)80(90)58(12)78(88)50(4)28-32-66-41-68(92-14)37-53(7)96-66/h17-20,23-24,26-27,33-34,49-75,78-85,88-90H,21-22,25,28-32,35-46H2,1-16H3/b33-26+,34-27+,47-23+,48-24+/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,68+,69+,70-,71+,72-,73-,74-,75+,78-,79+,80-/m0/s1
• InChIKey: CESPLUQXDYPJSX-PTOBOVHDSA-N
• XLogP: 10.89
• TPSA: 288.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1417.95
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione?

The IUPAC name of (1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione (CID 10057310) is (1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione.

What is the SMILES notation for (1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione?

The canonical SMILES for (1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione is CO[C@H]1C[C@H](CC[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)[C@H]2C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]3CC=C[C@@H](C[C@@H](O)C/C=C(C)/C=C/C(=O)O[C@@H](C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]4CC=C[C@@H](C[C@@H](O)C/C=C(C)/C=C/C(=O)O2)O4)O3)O[C@@H](C)C1.

What is the InChIKey of (1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione?

The InChIKey is CESPLUQXDYPJSX-PTOBOVHDSA-N. The full InChI is InChI=1S/C80H136O20/c1-47-23-29-59(81)38-62-20-18-22-64(98-62)45-74(94-16)55(9)72(85)46-75(57(11)79(89)51(5)35-49(3)25-31-65-40-67(91-13)36-52(6)95-65)100-77(87)34-27-48(2)24-30-60(82)39-61-19-17-21-63(97-61)44-73(93-15)54(8)70(83)42-69(99-76(86)33-26-47)43-71(84)56(10)80(90)58(12)78(88)50(4)28-32-66-41-68(92-14)37-53(7)96-66/h17-20,23-24,26-27,33-34,49-75,78-85,88-90H,21-22,25,28-32,35-46H2,1-16H3/b33-26+,34-27+,47-23+,48-24+/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,68+,69+,70-,71+,72-,73-,74-,75+,78-,79+,80-/m0/s1.

What are the key properties of (1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione?

(1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione has a molecular weight of 1417.95 g/mol, XLogP of 10.89, 22 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione is sourced from PubChem (CID 10057310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).