methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate

C33H47NO5 — CID 90088002

IUPACmethyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC(C)(C)CC[C@@]2(O)C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1
InChIInChI=1S/C33H47NO5/c1-27(2)12-14-29(5,26(37)39-9)15-16-32(8)31(7)11-10-22-28(3,4)25(36)21(20-34)19-30(22,6)23(31)18-24(35)33(32,38)17-13-27/h18-19,22,38H,10-17H2,1-9H3/t22-,29-,30-,31+,32-,33+/m0/s1
InChIKeyWSRQEHSFUWEBBT-XSXYQVDFSA-N
MW537.74 g/mol
LogP6.27
Rot. Bonds1

About methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate

methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate (PubChem CID 90088002) has the molecular formula C33H47NO5 and a molecular weight of 537.74 g/mol. Its IUPAC name is methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate
PubChem CID90088002
Molecular FormulaC33H47NO5
Molecular Weight537.74 g/mol
Exact Mass537.35
IUPAC Namemethyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC(C)(C)CC[C@@]2(O)C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1
InChIInChI=1S/C33H47NO5/c1-27(2)12-14-29(5,26(37)39-9)15-16-32(8)31(7)11-10-22-28(3,4)25(36)21(20-34)19-30(22,6)23(31)18-24(35)33(32,38)17-13-27/h18-19,22,38H,10-17H2,1-9H3/t22-,29-,30-,31+,32-,33+/m0/s1
InChIKeyWSRQEHSFUWEBBT-XSXYQVDFSA-N
XLogP6.27
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate?
The IUPAC name of methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate (CID 90088002) is methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate?
The canonical SMILES for methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate is COC(=O)[C@@]1(C)CCC(C)(C)CC[C@@]2(O)C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1.
What is the InChIKey of methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate?
The InChIKey is WSRQEHSFUWEBBT-XSXYQVDFSA-N. The full InChI is InChI=1S/C33H47NO5/c1-27(2)12-14-29(5,26(37)39-9)15-16-32(8)31(7)11-10-22-28(3,4)25(36)21(20-34)19-30(22,6)23(31)18-24(35)33(32,38)17-13-27/h18-19,22,38H,10-17H2,1-9H3/t22-,29-,30-,31+,32-,33+/m0/s1.
What are the key properties of methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate?
methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate has a molecular weight of 537.74 g/mol, XLogP of 6.27, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate is sourced from PubChem (CID 90088002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).