methyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate

C33H50O4 — CID 57392043

IUPACmethyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate
SMILESC=C1C2CC3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)C4CC[C@@]3(C)C2=CC[C@@]2(C(=O)OC)CCC(C)(C)CC12
InChIInChI=1S/C33H50O4/c1-20-22-18-26-31(7,13-11-25-30(5,6)27(37-21(2)34)12-14-32(25,26)8)23(22)10-15-33(28(35)36-9)17-16-29(3,4)19-24(20)33/h10,22,24-27H,1,11-19H2,2-9H3/t22?,24?,25?,26?,27-,31-,32-,33+/m0/s1
InChIKeyBWFQDJHFKDFSOB-UXLAYUOMSA-N
MW510.76 g/mol
LogP7.67
Rot. Bonds2

About methyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate

methyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate (PubChem CID 57392043) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is methyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate.

Molecular Properties

Compound Namemethyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate
PubChem CID57392043
Molecular FormulaC33H50O4
Molecular Weight510.76 g/mol
Exact Mass510.37
IUPAC Namemethyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate
SMILESC=C1C2CC3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)C4CC[C@@]3(C)C2=CC[C@@]2(C(=O)OC)CCC(C)(C)CC12
InChIInChI=1S/C33H50O4/c1-20-22-18-26-31(7,13-11-25-30(5,6)27(37-21(2)34)12-14-32(25,26)8)23(22)10-15-33(28(35)36-9)17-16-29(3,4)19-24(20)33/h10,22,24-27H,1,11-19H2,2-9H3/t22?,24?,25?,26?,27-,31-,32-,33+/m0/s1
InChIKeyBWFQDJHFKDFSOB-UXLAYUOMSA-N
XLogP7.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate?
The IUPAC name of methyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate (CID 57392043) is methyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate.
What is the SMILES notation for methyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate?
The canonical SMILES for methyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate is C=C1C2CC3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)C4CC[C@@]3(C)C2=CC[C@@]2(C(=O)OC)CCC(C)(C)CC12.
What is the InChIKey of methyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate?
The InChIKey is BWFQDJHFKDFSOB-UXLAYUOMSA-N. The full InChI is InChI=1S/C33H50O4/c1-20-22-18-26-31(7,13-11-25-30(5,6)27(37-21(2)34)12-14-32(25,26)8)23(22)10-15-33(28(35)36-9)17-16-29(3,4)19-24(20)33/h10,22,24-27H,1,11-19H2,2-9H3/t22?,24?,25?,26?,27-,31-,32-,33+/m0/s1.
What are the key properties of methyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate?
methyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate has a molecular weight of 510.76 g/mol, XLogP of 7.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,7S,10R,20S)-7-acetyloxy-2,6,6,10,17,17-hexamethyl-14-methylidenepentacyclo[11.9.0.02,11.05,10.015,20]docos-1(22)-ene-20-carboxylate is sourced from PubChem (CID 57392043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).