(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

C77H130O20 — CID 73356706

About (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione (PubChem CID 73356706) has the molecular formula C77H130O20 and a molecular weight of 1375.87 g/mol. Its IUPAC name is (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione.

Molecular Properties

• Compound Name: (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
• PubChem CID: 73356706
• Molecular Formula: C77H130O20
• Molecular Weight: 1375.87 g/mol
• Exact Mass: 1374.92
• IUPAC Name: (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-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]3C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[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](O)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O4)O3)O[C@@H](C)C1
• InChI: InChI=1S/C77H130O20/c1-44-22-28-56(78)36-58-18-16-20-60(94-58)40-66(80)50(7)67(81)42-69(83)52(9)76(54(11)74(87)46(3)26-30-62-38-64(89-13)34-48(5)92-62)96-72(85)32-24-45(2)23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)51(8)68(82)43-70(84)53(10)77(97-73(86)33-25-44)55(12)75(88)47(4)27-31-63-39-65(90-14)35-49(6)93-63/h16-19,22-25,32-33,46-71,74-84,87-88H,20-21,26-31,34-43H2,1-15H3/b32-24+,33-25+,44-22+,45-23+/t46-,47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66-,67-,68-,69+,70+,71-,74-,75-,76-,77-/m0/s1
• InChIKey: DLBZSGSOXDFVJT-GGBFGUETSA-N
• XLogP: 9.45
• TPSA: 299.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1375.87
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	9
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 (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione?

The IUPAC name of (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione (CID 73356706) is (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione.

What is the SMILES notation for (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione?

The canonical SMILES for (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-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]3C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[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](O)[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 (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione?

The InChIKey is DLBZSGSOXDFVJT-GGBFGUETSA-N. The full InChI is InChI=1S/C77H130O20/c1-44-22-28-56(78)36-58-18-16-20-60(94-58)40-66(80)50(7)67(81)42-69(83)52(9)76(54(11)74(87)46(3)26-30-62-38-64(89-13)34-48(5)92-62)96-72(85)32-24-45(2)23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)51(8)68(82)43-70(84)53(10)77(97-73(86)33-25-44)55(12)75(88)47(4)27-31-63-39-65(90-14)35-49(6)93-63/h16-19,22-25,32-33,46-71,74-84,87-88H,20-21,26-31,34-43H2,1-15H3/b32-24+,33-25+,44-22+,45-23+/t46-,47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66-,67-,68-,69+,70+,71-,74-,75-,76-,77-/m0/s1.

What are the key properties of (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione?

(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione has a molecular weight of 1375.87 g/mol, XLogP of 9.45, 15 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione is sourced from PubChem (CID 73356706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).