[(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate

C38H48O11 — CID 132510909

IUPAC[(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate
SMILESCC(=O)O[C@@H]1C[C@@H](OC(=O)c2ccccc2)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@](C)(O)CCC1(C)C
InChIInChI=1S/C38H48O11/c1-22-20-28-31(48-34(43)27-16-12-9-13-17-27)23(2)32(41)38(28,49-25(4)40)35(44)37(7,45)19-18-36(5,6)30(46-24(3)39)21-29(22)47-33(42)26-14-10-8-11-15-26/h8-17,20,23,28-32,35,41,44-45H,18-19,21H2,1-7H3/b22-20+/t23-,28+,29-,30-,31+,32+,35-,37-,38+/m1/s1
InChIKeyPRJPXAAZDGNTMY-DPGWUSOLSA-N
MW680.79 g/mol
LogP4.57
Rot. Bonds6

About [(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate

[(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate (PubChem CID 132510909) has the molecular formula C38H48O11 and a molecular weight of 680.79 g/mol. Its IUPAC name is [(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate
PubChem CID132510909
Molecular FormulaC38H48O11
Molecular Weight680.79 g/mol
Exact Mass680.32
IUPAC Name[(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate
SMILESCC(=O)O[C@@H]1C[C@@H](OC(=O)c2ccccc2)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@](C)(O)CCC1(C)C
InChIInChI=1S/C38H48O11/c1-22-20-28-31(48-34(43)27-16-12-9-13-17-27)23(2)32(41)38(28,49-25(4)40)35(44)37(7,45)19-18-36(5,6)30(46-24(3)39)21-29(22)47-33(42)26-14-10-8-11-15-26/h8-17,20,23,28-32,35,41,44-45H,18-19,21H2,1-7H3/b22-20+/t23-,28+,29-,30-,31+,32+,35-,37-,38+/m1/s1
InChIKeyPRJPXAAZDGNTMY-DPGWUSOLSA-N
XLogP4.57
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate?
The IUPAC name of [(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate (CID 132510909) is [(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate.
What is the SMILES notation for [(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate?
The canonical SMILES for [(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate is CC(=O)O[C@@H]1C[C@@H](OC(=O)c2ccccc2)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@](C)(O)CCC1(C)C.
What is the InChIKey of [(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate?
The InChIKey is PRJPXAAZDGNTMY-DPGWUSOLSA-N. The full InChI is InChI=1S/C38H48O11/c1-22-20-28-31(48-34(43)27-16-12-9-13-17-27)23(2)32(41)38(28,49-25(4)40)35(44)37(7,45)19-18-36(5,6)30(46-24(3)39)21-29(22)47-33(42)26-14-10-8-11-15-26/h8-17,20,23,28-32,35,41,44-45H,18-19,21H2,1-7H3/b22-20+/t23-,28+,29-,30-,31+,32+,35-,37-,38+/m1/s1.
What are the key properties of [(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate?
[(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate has a molecular weight of 680.79 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate is sourced from PubChem (CID 132510909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).