methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate

C31H50O6 — CID 122189907

IUPACmethyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)OC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O
InChIInChI=1S/C31H50O6/c1-26(2)13-14-31(25(35)36-8)18(15-26)23-24(34)37-17-20-28(5)11-10-21(32)27(3,4)19(28)9-12-29(20,6)30(23,7)16-22(31)33/h18-23,32-33H,9-17H2,1-8H3/t18-,19-,20+,21-,22+,23-,28-,29+,30+,31+/m0/s1
InChIKeyKDJIIIDGUOGPDG-ODHMSLKKSA-N
MW518.74 g/mol
LogP5.14
Rot. Bonds1

About methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate

methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate (PubChem CID 122189907) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate
PubChem CID122189907
Molecular FormulaC31H50O6
Molecular Weight518.74 g/mol
Exact Mass518.36
IUPAC Namemethyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)OC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O
InChIInChI=1S/C31H50O6/c1-26(2)13-14-31(25(35)36-8)18(15-26)23-24(34)37-17-20-28(5)11-10-21(32)27(3,4)19(28)9-12-29(20,6)30(23,7)16-22(31)33/h18-23,32-33H,9-17H2,1-8H3/t18-,19-,20+,21-,22+,23-,28-,29+,30+,31+/m0/s1
InChIKeyKDJIIIDGUOGPDG-ODHMSLKKSA-N
XLogP5.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate?
The IUPAC name of methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate (CID 122189907) is methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate?
The canonical SMILES for methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)OC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O.
What is the InChIKey of methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate?
The InChIKey is KDJIIIDGUOGPDG-ODHMSLKKSA-N. The full InChI is InChI=1S/C31H50O6/c1-26(2)13-14-31(25(35)36-8)18(15-26)23-24(34)37-17-20-28(5)11-10-21(32)27(3,4)19(28)9-12-29(20,6)30(23,7)16-22(31)33/h18-23,32-33H,9-17H2,1-8H3/t18-,19-,20+,21-,22+,23-,28-,29+,30+,31+/m0/s1.
What are the key properties of methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate?
methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate has a molecular weight of 518.74 g/mol, XLogP of 5.14, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate is sourced from PubChem (CID 122189907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).