(1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione

C74H128O18 — CID 163113259

IUPAC(1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione
SMILESCO[C@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(C)=C/C[C@H](O)C[C@H]3C=CC[C@@H](C[C@H](O)[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/CCC[C@H]4C=CC[C@H](C4)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O3)O[C@@H](C)C1
InChIInChI=1S/C74H128O18/c1-42(27-30-59-37-61(85-13)32-46(5)88-59)69(81)52(11)72-51(10)67(80)41-65(78)49(8)68(87-15)35-55-23-18-22-54(34-55)21-17-16-20-44(3)73(83)91-71(43(2)28-31-60-38-62(86-14)33-47(6)89-60)53(12)70(82)50(9)66(79)40-64(77)48(7)63(76)39-58-25-19-24-57(90-58)36-56(75)29-26-45(4)74(84)92-72/h18-20,22,24,26,42-43,46-72,75-82H,16-17,21,23,25,27-41H2,1-15H3/b44-20+,45-26+/t42-,43-,46-,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-/m0/s1
InChIKeyRVIBXILQPYGSGN-GHHNCBIQSA-N
MW1305.82 g/mol
LogP10.24
Rot. Bonds13

About (1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione

(1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione (PubChem CID 163113259) has the molecular formula C74H128O18 and a molecular weight of 1305.82 g/mol. Its IUPAC name is (1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione.

Molecular Properties

Compound Name(1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione
PubChem CID163113259
Molecular FormulaC74H128O18
Molecular Weight1305.82 g/mol
Exact Mass1304.91
IUPAC Name(1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione
SMILESCO[C@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(C)=C/C[C@H](O)C[C@H]3C=CC[C@@H](C[C@H](O)[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/CCC[C@H]4C=CC[C@H](C4)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O3)O[C@@H](C)C1
InChIInChI=1S/C74H128O18/c1-42(27-30-59-37-61(85-13)32-46(5)88-59)69(81)52(11)72-51(10)67(80)41-65(78)49(8)68(87-15)35-55-23-18-22-54(34-55)21-17-16-20-44(3)73(83)91-71(43(2)28-31-60-38-62(86-14)33-47(6)89-60)53(12)70(82)50(9)66(79)40-64(77)48(7)63(76)39-58-25-19-24-57(90-58)36-56(75)29-26-45(4)74(84)92-72/h18-20,22,24,26,42-43,46-72,75-82H,16-17,21,23,25,27-41H2,1-15H3/b44-20+,45-26+/t42-,43-,46-,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-/m0/s1
InChIKeyRVIBXILQPYGSGN-GHHNCBIQSA-N
XLogP10.24
TPSA269.82 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001305.82
LogP ≤ 510.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione?
The IUPAC name of (1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione (CID 163113259) is (1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione.
What is the SMILES notation for (1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione?
The canonical SMILES for (1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-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@H](O)C[C@H]3C=CC[C@@H](C[C@H](O)[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/CCC[C@H]4C=CC[C@H](C4)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O3)O[C@@H](C)C1.
What is the InChIKey of (1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione?
The InChIKey is RVIBXILQPYGSGN-GHHNCBIQSA-N. The full InChI is InChI=1S/C74H128O18/c1-42(27-30-59-37-61(85-13)32-46(5)88-59)69(81)52(11)72-51(10)67(80)41-65(78)49(8)68(87-15)35-55-23-18-22-54(34-55)21-17-16-20-44(3)73(83)91-71(43(2)28-31-60-38-62(86-14)33-47(6)89-60)53(12)70(82)50(9)66(79)40-64(77)48(7)63(76)39-58-25-19-24-57(90-58)36-56(75)29-26-45(4)74(84)92-72/h18-20,22,24,26,42-43,46-72,75-82H,16-17,21,23,25,27-41H2,1-15H3/b44-20+,45-26+/t42-,43-,46-,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-/m0/s1.
What are the key properties of (1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione?
(1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione has a molecular weight of 1305.82 g/mol, XLogP of 10.24, 13 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5E,9S,10S,11R,13S,14S,15S,17R,21R,25E,29S,30R,31S,32S,33R,35S,36S,37S,39S)-3,11,13,31,33,35,37-heptahydroxy-9-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15-methoxy-29-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,10,14,26,30,32,36-heptamethyl-8,28,43-trioxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,41-tetraene-7,27-dione is sourced from PubChem (CID 163113259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).