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

C77H132O20 — CID 23642057

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

(3S,5E,7E,12S,13R,15S,16S,17S,25S,27E,29E,34S,35R,37S,38S,39S)-3,13,15,25,35,37-hexahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione (PubChem CID 23642057) has the molecular formula C77H132O20 and a molecular weight of 1377.88 g/mol. Its IUPAC name is (3S,5E,7E,12S,13R,15S,16S,17S,25S,27E,29E,34S,35R,37S,38S,39S)-3,13,15,25,35,37-hexahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione.

Molecular Properties

• Compound Name: (3S,5E,7E,12S,13R,15S,16S,17S,25S,27E,29E,34S,35R,37S,38S,39S)-3,13,15,25,35,37-hexahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione
• PubChem CID: 23642057
• Molecular Formula: C77H132O20
• Molecular Weight: 1377.88 g/mol
• Exact Mass: 1376.93
• IUPAC Name: (3S,5E,7E,12S,13R,15S,16S,17S,25S,27E,29E,34S,35R,37S,38S,39S)-3,13,15,25,35,37-hexahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-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)C2OC(=O)/C=C/C(C)=C/C[C@H](O)CC3C=CCC(C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)C([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](O)C[C@H](C)O4)OC(=O)/C=C\C(C)=C\C[C@H](O)CC4CCCC(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/C77H132O20/c1-44-22-28-56(78)36-59-19-17-21-62(95-59)41-71(91-15)51(8)67(82)43-69(84)53(10)77(55(12)75(88)47(4)27-31-64-39-65(89-13)35-49(6)93-64)97-73(86)33-25-45(2)23-29-57(79)37-60-18-16-20-61(94-60)40-70(90-14)50(7)66(81)42-68(83)52(9)76(96-72(85)32-24-44)54(11)74(87)46(3)26-30-63-38-58(80)34-48(5)92-63/h16,18,22-25,32-33,46-71,74-84,87-88H,17,19-21,26-31,34-43H2,1-15H3/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: FMAYLCFOUCAPTM-IFKVZKFQSA-N
• XLogP: 9.68
• 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	1377.88
LogP ≤ 5	9.68
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 (3S,5E,7E,12S,13R,15S,16S,17S,25S,27E,29E,34S,35R,37S,38S,39S)-3,13,15,25,35,37-hexahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione?

The IUPAC name of (3S,5E,7E,12S,13R,15S,16S,17S,25S,27E,29E,34S,35R,37S,38S,39S)-3,13,15,25,35,37-hexahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione (CID 23642057) is (3S,5E,7E,12S,13R,15S,16S,17S,25S,27E,29E,34S,35R,37S,38S,39S)-3,13,15,25,35,37-hexahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione.

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

The canonical SMILES for (3S,5E,7E,12S,13R,15S,16S,17S,25S,27E,29E,34S,35R,37S,38S,39S)-3,13,15,25,35,37-hexahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-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)C2OC(=O)/C=C/C(C)=C/C[C@H](O)CC3C=CCC(C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)C([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](O)C[C@H](C)O4)OC(=O)/C=C\C(C)=C\C[C@H](O)CC4CCCC(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 (3S,5E,7E,12S,13R,15S,16S,17S,25S,27E,29E,34S,35R,37S,38S,39S)-3,13,15,25,35,37-hexahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione?

The InChIKey is FMAYLCFOUCAPTM-IFKVZKFQSA-N. The full InChI is InChI=1S/C77H132O20/c1-44-22-28-56(78)36-59-19-17-21-62(95-59)41-71(91-15)51(8)67(82)43-69(84)53(10)77(55(12)75(88)47(4)27-31-64-39-65(89-13)35-49(6)93-64)97-73(86)33-25-45(2)23-29-57(79)37-60-18-16-20-61(94-60)40-70(90-14)50(7)66(81)42-68(83)52(9)76(96-72(85)32-24-44)54(11)74(87)46(3)26-30-63-38-58(80)34-48(5)92-63/h16,18,22-25,32-33,46-71,74-84,87-88H,17,19-21,26-31,34-43H2,1-15H3/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 (3S,5E,7E,12S,13R,15S,16S,17S,25S,27E,29E,34S,35R,37S,38S,39S)-3,13,15,25,35,37-hexahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione?

(3S,5E,7E,12S,13R,15S,16S,17S,25S,27E,29E,34S,35R,37S,38S,39S)-3,13,15,25,35,37-hexahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione has a molecular weight of 1377.88 g/mol, XLogP of 9.68, 15 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5E,7E,12S,13R,15S,16S,17S,25S,27E,29E,34S,35R,37S,38S,39S)-3,13,15,25,35,37-hexahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione is sourced from PubChem (CID 23642057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).