(1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione

C77H132O20 — CID 44576171

IUPAC(1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione
SMILESCO[C@@H]1C[C@@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]2C[C@H](OC)C[C@H](C)O2)OC(=O)/C=C/C(C)=C\C[C@H](O)C[C@@H]2C=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]3C[C@H](OC)C[C@H](C)O3)OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]3CCC[C@H](C1)O3)O2
InChIInChI=1S/C77H132O20/c1-45-22-28-56(78)36-59-18-16-20-61(94-59)40-67(90-14)38-58(80)39-68(81)52(8)76(54(10)74(86)47(3)26-30-63-41-65(88-12)34-49(5)92-63)96-72(84)32-24-46(2)23-29-57(79)37-60-19-17-21-62(95-60)43-71(91-15)51(7)69(82)44-70(83)53(9)77(97-73(85)33-25-45)55(11)75(87)48(4)27-31-64-42-66(89-13)35-50(6)93-64/h17,19,22-25,32-33,47-71,74-83,86-87H,16,18,20-21,26-31,34-44H2,1-15H3/b32-24+,33-25+,45-22+,46-23-/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-,74-,75-,76-,77-/m0/s1
InChIKeyVYYNQMVKMNLWEV-UCSHDSHVSA-N
MW1377.88 g/mol
LogP10.09
Rot. Bonds16

About (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-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,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione (PubChem CID 44576171) has the molecular formula C77H132O20 and a molecular weight of 1377.88 g/mol. Its IUPAC name is (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-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,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione
PubChem CID44576171
Molecular FormulaC77H132O20
Molecular Weight1377.88 g/mol
Exact Mass1376.93
IUPAC Name(1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione
SMILESCO[C@@H]1C[C@@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]2C[C@H](OC)C[C@H](C)O2)OC(=O)/C=C/C(C)=C\C[C@H](O)C[C@@H]2C=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]3C[C@H](OC)C[C@H](C)O3)OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]3CCC[C@H](C1)O3)O2
InChIInChI=1S/C77H132O20/c1-45-22-28-56(78)36-59-18-16-20-61(94-59)40-67(90-14)38-58(80)39-68(81)52(8)76(54(10)74(86)47(3)26-30-63-41-65(88-12)34-49(5)92-63)96-72(84)32-24-46(2)23-29-57(79)37-60-19-17-21-62(95-60)43-71(91-15)51(7)69(82)44-70(83)53(9)77(97-73(85)33-25-45)55(11)75(87)48(4)27-31-64-42-66(89-13)35-50(6)93-64/h17,19,22-25,32-33,47-71,74-83,86-87H,16,18,20-21,26-31,34-44H2,1-15H3/b32-24+,33-25+,45-22+,46-23-/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-,74-,75-,76-,77-/m0/s1
InChIKeyVYYNQMVKMNLWEV-UCSHDSHVSA-N
XLogP10.09
TPSA288.28 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001377.88
LogP ≤ 510.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione with MolForge

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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,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-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,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione (CID 44576171) is (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-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 (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-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,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-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](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]2C[C@H](OC)C[C@H](C)O2)OC(=O)/C=C/C(C)=C\C[C@H](O)C[C@@H]2C=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]3C[C@H](OC)C[C@H](C)O3)OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]3CCC[C@H](C1)O3)O2.
What is the InChIKey of (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29-pentaene-9,31-dione?
The InChIKey is VYYNQMVKMNLWEV-UCSHDSHVSA-N. The full InChI is InChI=1S/C77H132O20/c1-45-22-28-56(78)36-59-18-16-20-61(94-59)40-67(90-14)38-58(80)39-68(81)52(8)76(54(10)74(86)47(3)26-30-63-41-65(88-12)34-49(5)92-63)96-72(84)32-24-46(2)23-29-57(79)37-60-19-17-21-62(95-60)43-71(91-15)51(7)69(82)44-70(83)53(9)77(97-73(85)33-25-45)55(11)75(87)48(4)27-31-64-42-66(89-13)35-50(6)93-64/h17,19,22-25,32-33,47-71,74-83,86-87H,16,18,20-21,26-31,34-44H2,1-15H3/b32-24+,33-25+,45-22+,46-23-/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-,74-,75-,76-,77-/m0/s1.
What are the key properties of (1S,3S,5E,7E,11S,12S,13R,15S,16S,17S,19R,23R,25S,27E,29E,33S,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-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,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-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 10.09, 16 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,34S,35R,37S,39R,41R)-3,13,15,25,35,37-hexahydroxy-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-6,12,16,28,34-pentamethyl-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 44576171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).