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

C78H132O21 — CID 163009651

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

(1R,3S,5E,7Z,11S,12S,13R,15S,16S,17S,19S,23R,25S,27R,29Z,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,27,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,34,38-pentamethyl-28-methylidene-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,29,43-pentaene-9,31-dione (PubChem CID 163009651) has the molecular formula C78H132O21 and a molecular weight of 1405.89 g/mol. Its IUPAC name is (1R,3S,5E,7Z,11S,12S,13R,15S,16S,17S,19S,23R,25S,27R,29Z,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,27,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,34,38-pentamethyl-28-methylidene-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,29,43-pentaene-9,31-dione.

Molecular Properties

• Compound Name: (1R,3S,5E,7Z,11S,12S,13R,15S,16S,17S,19S,23R,25S,27R,29Z,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,27,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,34,38-pentamethyl-28-methylidene-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,29,43-pentaene-9,31-dione
• PubChem CID: 163009651
• Molecular Formula: C78H132O21
• Molecular Weight: 1405.89 g/mol
• Exact Mass: 1404.93
• IUPAC Name: (1R,3S,5E,7Z,11S,12S,13R,15S,16S,17S,19S,23R,25S,27R,29Z,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,27,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,34,38-pentamethyl-28-methylidene-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,29,43-pentaene-9,31-dione
• SMILES: C=C1/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]2C[C@H](OC)C[C@H](C)O2)[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]2CC=C[C@@H](C[C@@H](O)C/C=C(C)\C=C\C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]3C[C@H](OC)C[C@H](C)O3)[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]3CC=C[C@@H](C[C@@H](O)C[C@H]1O)O3)O2
• InChI: InChI=1S/C78H132O21/c1-44-23-28-56(79)35-58-19-17-21-60(96-58)40-71(92-15)50(7)68(83)43-70(85)53(10)78(55(12)76(89)47(4)26-30-63-39-65(91-14)34-49(6)95-63)99-74(87)32-27-45(2)66(81)37-57(80)36-59-20-18-22-61(97-59)41-72(93-16)51(8)67(82)42-69(84)52(9)77(98-73(86)31-24-44)54(11)75(88)46(3)25-29-62-38-64(90-13)33-48(5)94-62/h17-20,23-24,27,31-32,46-72,75-85,88-89H,2,21-22,25-26,28-30,33-43H2,1,3-16H3/b31-24+,32-27+,44-23-/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-,72-,75-,76-,77-,78-/m0/s1
• InChIKey: BCFBSWSNZGXBSC-VFYKQIOISA-N
• XLogP: 9.08
• TPSA: 308.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1405.89
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,3S,5E,7Z,11S,12S,13R,15S,16S,17S,19S,23R,25S,27R,29Z,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,27,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,34,38-pentamethyl-28-methylidene-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,29,43-pentaene-9,31-dione (CID 163009651) is (1R,3S,5E,7Z,11S,12S,13R,15S,16S,17S,19S,23R,25S,27R,29Z,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,27,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,34,38-pentamethyl-28-methylidene-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,29,43-pentaene-9,31-dione.

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

The canonical SMILES for (1R,3S,5E,7Z,11S,12S,13R,15S,16S,17S,19S,23R,25S,27R,29Z,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,27,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,34,38-pentamethyl-28-methylidene-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,29,43-pentaene-9,31-dione is C=C1/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]2C[C@H](OC)C[C@H](C)O2)[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]2CC=C[C@@H](C[C@@H](O)C/C=C(C)\C=C\C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]3C[C@H](OC)C[C@H](C)O3)[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]3CC=C[C@@H](C[C@@H](O)C[C@H]1O)O3)O2.

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

The InChIKey is BCFBSWSNZGXBSC-VFYKQIOISA-N. The full InChI is InChI=1S/C78H132O21/c1-44-23-28-56(79)35-58-19-17-21-60(96-58)40-71(92-15)50(7)68(83)43-70(85)53(10)78(55(12)76(89)47(4)26-30-63-39-65(91-14)34-49(6)95-63)99-74(87)32-27-45(2)66(81)37-57(80)36-59-20-18-22-61(97-59)41-72(93-16)51(8)67(82)42-69(84)52(9)77(98-73(86)31-24-44)54(11)75(88)46(3)25-29-62-38-64(90-13)33-48(5)94-62/h17-20,23-24,27,31-32,46-72,75-85,88-89H,2,21-22,25-26,28-30,33-43H2,1,3-16H3/b31-24+,32-27+,44-23-/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-,72-,75-,76-,77-,78-/m0/s1.

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

(1R,3S,5E,7Z,11S,12S,13R,15S,16S,17S,19S,23R,25S,27R,29Z,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,27,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,34,38-pentamethyl-28-methylidene-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,29,43-pentaene-9,31-dione has a molecular weight of 1405.89 g/mol, XLogP of 9.08, 16 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5E,7Z,11S,12S,13R,15S,16S,17S,19S,23R,25S,27R,29Z,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,27,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,34,38-pentamethyl-28-methylidene-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,29,43-pentaene-9,31-dione is sourced from PubChem (CID 163009651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).