(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one

C46H78O15 — CID 156581437

IUPAC(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
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/C[C@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]3C=CC[C@@H](C[C@H](OC)[C@@H](CO)[C@@H](OC)C[C@@H](OC)[C@@H]2C)O3)O[C@@H](C)C1
InChIInChI=1S/C46H78O15/c1-26-13-16-34(60-46-44(52)43(51)37(48)25-57-46)20-31-11-10-12-32(59-31)22-39(55-8)36(24-47)40(56-9)23-38(54-7)29(4)45(61-41(49)18-14-26)30(5)42(50)27(2)15-17-33-21-35(53-6)19-28(3)58-33/h10-11,13-14,18,27-40,42-48,50-52H,12,15-17,19-25H2,1-9H3/b18-14+,26-13+/t27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,42-,43-,44+,45-,46+/m0/s1
InChIKeyQRNJWCXUTNJCFF-HIUFMXKQSA-N
MW871.11 g/mol
LogP3.80
Rot. Bonds13

About (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one

(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one (PubChem CID 156581437) has the molecular formula C46H78O15 and a molecular weight of 871.11 g/mol. Its IUPAC name is (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one.

Molecular Properties

Compound Name(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
PubChem CID156581437
Molecular FormulaC46H78O15
Molecular Weight871.11 g/mol
Exact Mass870.53
IUPAC Name(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
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/C[C@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]3C=CC[C@@H](C[C@H](OC)[C@@H](CO)[C@@H](OC)C[C@@H](OC)[C@@H]2C)O3)O[C@@H](C)C1
InChIInChI=1S/C46H78O15/c1-26-13-16-34(60-46-44(52)43(51)37(48)25-57-46)20-31-11-10-12-32(59-31)22-39(55-8)36(24-47)40(56-9)23-38(54-7)29(4)45(61-41(49)18-14-26)30(5)42(50)27(2)15-17-33-21-35(53-6)19-28(3)58-33/h10-11,13-14,18,27-40,42-48,50-52H,12,15-17,19-25H2,1-9H3/b18-14+,26-13+/t27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,42-,43-,44+,45-,46+/m0/s1
InChIKeyQRNJWCXUTNJCFF-HIUFMXKQSA-N
XLogP3.80
TPSA201.29 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.11
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
The IUPAC name of (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one (CID 156581437) is (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one.
What is the SMILES notation for (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
The canonical SMILES for (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one 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@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]3C=CC[C@@H](C[C@H](OC)[C@@H](CO)[C@@H](OC)C[C@@H](OC)[C@@H]2C)O3)O[C@@H](C)C1.
What is the InChIKey of (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
The InChIKey is QRNJWCXUTNJCFF-HIUFMXKQSA-N. The full InChI is InChI=1S/C46H78O15/c1-26-13-16-34(60-46-44(52)43(51)37(48)25-57-46)20-31-11-10-12-32(59-31)22-39(55-8)36(24-47)40(56-9)23-38(54-7)29(4)45(61-41(49)18-14-26)30(5)42(50)27(2)15-17-33-21-35(53-6)19-28(3)58-33/h10-11,13-14,18,27-40,42-48,50-52H,12,15-17,19-25H2,1-9H3/b18-14+,26-13+/t27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,42-,43-,44+,45-,46+/m0/s1.
What are the key properties of (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one has a molecular weight of 871.11 g/mol, XLogP of 3.80, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one is sourced from PubChem (CID 156581437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).