(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one

C52H94O11Si — CID 10557737

IUPAC(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
SMILESCO[C@H]([C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=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](OC)C[C@@H](OC)[C@@H]1C)O2
InChIInChI=1S/C52H94O11Si/c1-32(2)64(33(3)4,34(5)6)61-28-27-37(9)51(60-17)38(10)45(54)25-23-36(8)50(56)41(13)52-40(12)48(59-16)31-47(58-15)39(11)46(57-14)30-44-20-18-19-43(62-44)29-42(53)24-21-35(7)22-26-49(55)63-52/h18-19,21-22,26,32-34,36-44,46-48,50-53,56H,20,23-25,27-31H2,1-17H3/b26-22+,35-21+/t36-,37+,38-,39+,40-,41-,42-,43-,44-,46-,47-,48+,50-,51+,52-/m0/s1
InChIKeyXGWUWENQGSIDPA-WQCWWVFYSA-N
MW923.40 g/mol
LogP10.22
Rot. Bonds20

About (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one

(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one (PubChem CID 10557737) has the molecular formula C52H94O11Si and a molecular weight of 923.40 g/mol. Its IUPAC name is (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-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)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
PubChem CID10557737
Molecular FormulaC52H94O11Si
Molecular Weight923.40 g/mol
Exact Mass922.66
IUPAC Name(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
SMILESCO[C@H]([C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=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](OC)C[C@@H](OC)[C@@H]1C)O2
InChIInChI=1S/C52H94O11Si/c1-32(2)64(33(3)4,34(5)6)61-28-27-37(9)51(60-17)38(10)45(54)25-23-36(8)50(56)41(13)52-40(12)48(59-16)31-47(58-15)39(11)46(57-14)30-44-20-18-19-43(62-44)29-42(53)24-21-35(7)22-26-49(55)63-52/h18-19,21-22,26,32-34,36-44,46-48,50-53,56H,20,23-25,27-31H2,1-17H3/b26-22+,35-21+/t36-,37+,38-,39+,40-,41-,42-,43-,44-,46-,47-,48+,50-,51+,52-/m0/s1
InChIKeyXGWUWENQGSIDPA-WQCWWVFYSA-N
XLogP10.22
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.40
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-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)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-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)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one (CID 10557737) is (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-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)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-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)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one is CO[C@H]([C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=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](OC)C[C@@H](OC)[C@@H]1C)O2.
What is the InChIKey of (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
The InChIKey is XGWUWENQGSIDPA-WQCWWVFYSA-N. The full InChI is InChI=1S/C52H94O11Si/c1-32(2)64(33(3)4,34(5)6)61-28-27-37(9)51(60-17)38(10)45(54)25-23-36(8)50(56)41(13)52-40(12)48(59-16)31-47(58-15)39(11)46(57-14)30-44-20-18-19-43(62-44)29-42(53)24-21-35(7)22-26-49(55)63-52/h18-19,21-22,26,32-34,36-44,46-48,50-53,56H,20,23-25,27-31H2,1-17H3/b26-22+,35-21+/t36-,37+,38-,39+,40-,41-,42-,43-,44-,46-,47-,48+,50-,51+,52-/m0/s1.
What are the key properties of (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one has a molecular weight of 923.40 g/mol, XLogP of 10.22, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-hydroxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one is sourced from PubChem (CID 10557737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).