[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate

C39H62O11 — CID 11814527

IUPAC[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)C(C)=C[C@@H]2[C@H]3[C@@H](C(C)C)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CCC)[C@@]3(C)[C@@H](OC(=O)CCC)C[C@]21C
InChIInChI=1S/C39H62O11/c1-12-15-27(41)47-26-20-38(10)25(19-23(8)33(45)35(46-24(9)40)36(38)49-28(42)16-13-2)32-31(22(6)7)34(48-30(44)18-21(4)5)37(39(26,32)11)50-29(43)17-14-3/h19,21-22,25-26,31-37,45H,12-18,20H2,1-11H3/t25-,26+,31-,32+,33+,34-,35+,36-,37+,38-,39+/m1/s1
InChIKeyZKCBSSOAAGTHRO-KONRAZDYSA-N
MW706.91 g/mol
LogP6.27
Rot. Bonds14

About [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate

[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate (PubChem CID 11814527) has the molecular formula C39H62O11 and a molecular weight of 706.91 g/mol. Its IUPAC name is [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate
PubChem CID11814527
Molecular FormulaC39H62O11
Molecular Weight706.91 g/mol
Exact Mass706.43
IUPAC Name[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)C(C)=C[C@@H]2[C@H]3[C@@H](C(C)C)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CCC)[C@@]3(C)[C@@H](OC(=O)CCC)C[C@]21C
InChIInChI=1S/C39H62O11/c1-12-15-27(41)47-26-20-38(10)25(19-23(8)33(45)35(46-24(9)40)36(38)49-28(42)16-13-2)32-31(22(6)7)34(48-30(44)18-21(4)5)37(39(26,32)11)50-29(43)17-14-3/h19,21-22,25-26,31-37,45H,12-18,20H2,1-11H3/t25-,26+,31-,32+,33+,34-,35+,36-,37+,38-,39+/m1/s1
InChIKeyZKCBSSOAAGTHRO-KONRAZDYSA-N
XLogP6.27
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.91
LogP ≤ 56.27
H-Bond Donors ≤ 51
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 [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate?
The IUPAC name of [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate (CID 11814527) is [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate.
What is the SMILES notation for [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate?
The canonical SMILES for [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate is CCCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)C(C)=C[C@@H]2[C@H]3[C@@H](C(C)C)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CCC)[C@@]3(C)[C@@H](OC(=O)CCC)C[C@]21C.
What is the InChIKey of [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate?
The InChIKey is ZKCBSSOAAGTHRO-KONRAZDYSA-N. The full InChI is InChI=1S/C39H62O11/c1-12-15-27(41)47-26-20-38(10)25(19-23(8)33(45)35(46-24(9)40)36(38)49-28(42)16-13-2)32-31(22(6)7)34(48-30(44)18-21(4)5)37(39(26,32)11)50-29(43)17-14-3/h19,21-22,25-26,31-37,45H,12-18,20H2,1-11H3/t25-,26+,31-,32+,33+,34-,35+,36-,37+,38-,39+/m1/s1.
What are the key properties of [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate?
[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate has a molecular weight of 706.91 g/mol, XLogP of 6.27, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate is sourced from PubChem (CID 11814527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).