(1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione

C78H134O20 — CID 44576170

About (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione

(1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione (PubChem CID 44576170) has the molecular formula C78H134O20 and a molecular weight of 1391.91 g/mol. Its IUPAC name is (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione.

Molecular Properties

• Compound Name: (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione
• PubChem CID: 44576170
• Molecular Formula: C78H134O20
• Molecular Weight: 1391.91 g/mol
• Exact Mass: 1390.95
• IUPAC Name: (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione
• SMILES: CO[C@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]3CCC[C@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H]([C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]4C=CC[C@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O4)O3)O[C@@H](C)C1
• InChI: InChI=1S/C78H134O20/c1-45-23-29-57(79)37-60-20-18-22-62(96-60)42-72(92-16)52(8)68(82)44-70(84)54(10)78(55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63)98-74(86)34-26-46(2)24-30-58(80)38-59-19-17-21-61(95-59)41-71(91-15)51(7)67(81)43-69(83)53(9)76(88)56(12)77(97-73(85)33-25-45)48(4)28-32-64-40-66(90-14)36-50(6)94-64/h18,20,23-26,33-34,47-72,75-84,87-88H,17,19,21-22,27-32,35-44H2,1-16H3/b33-25+,34-26+,45-23+,46-24+/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61+,62+,63-,64-,65+,66+,67-,68-,69+,70+,71-,72-,75-,76-,77-,78-/m0/s1
• InChIKey: ABDPMKYIGSFOOE-SCJHHIAVSA-N
• XLogP: 10.33
• TPSA: 288.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1391.91
LogP ≤ 5	10.33
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,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione?

The IUPAC name of (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione (CID 44576170) is (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione.

What is the SMILES notation for (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione?

The canonical SMILES for (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione is CO[C@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]3CCC[C@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H]([C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]4C=CC[C@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O4)O3)O[C@@H](C)C1.

What is the InChIKey of (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione?

The InChIKey is ABDPMKYIGSFOOE-SCJHHIAVSA-N. The full InChI is InChI=1S/C78H134O20/c1-45-23-29-57(79)37-60-20-18-22-62(96-60)42-72(92-16)52(8)68(82)44-70(84)54(10)78(55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63)98-74(86)34-26-46(2)24-30-58(80)38-59-19-17-21-61(95-59)41-71(91-15)51(7)67(81)43-69(83)53(9)76(88)56(12)77(97-73(85)33-25-45)48(4)28-32-64-40-66(90-14)36-50(6)94-64/h18,20,23-26,33-34,47-72,75-84,87-88H,17,19,21-22,27-32,35-44H2,1-16H3/b33-25+,34-26+,45-23+,46-24+/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61+,62+,63-,64-,65+,66+,67-,68-,69+,70+,71-,72-,75-,76-,77-,78-/m0/s1.

What are the key properties of (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione?

(1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione has a molecular weight of 1391.91 g/mol, XLogP of 10.33, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34R,35S,36S,37R,39S,40S,41S,43R)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29-pentaene-9,31-dione is sourced from PubChem (CID 44576170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).