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

C35H56O9 — CID 25135804

IUPAC[(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] 3-methylbutanoate
SMILESCCCC(=O)O[C@H]1C[C@]2(C)[C@H]([C@H]1C(C)C)[C@H]1C=C(C)[C@H](O)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@]1(C)C[C@@H]2OC(=O)CC(C)C
InChIInChI=1S/C35H56O9/c1-11-13-26(37)42-24-17-35(10)25(43-28(39)15-19(3)4)18-34(9)23(30(35)29(24)20(5)6)16-21(7)31(40)32(41-22(8)36)33(34)44-27(38)14-12-2/h16,19-20,23-25,29-33,40H,11-15,17-18H2,1-10H3/t23-,24+,25+,29+,30+,31+,32+,33-,34-,35+/m1/s1
InChIKeyPOQWRACGNLLJCO-GYTSDOFKSA-N
MW620.82 g/mol
LogP5.95
Rot. Bonds11

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

[(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] 3-methylbutanoate (PubChem CID 25135804) has the molecular formula C35H56O9 and a molecular weight of 620.82 g/mol. Its IUPAC name is [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] 3-methylbutanoate
PubChem CID25135804
Molecular FormulaC35H56O9
Molecular Weight620.82 g/mol
Exact Mass620.39
IUPAC Name[(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] 3-methylbutanoate
SMILESCCCC(=O)O[C@H]1C[C@]2(C)[C@H]([C@H]1C(C)C)[C@H]1C=C(C)[C@H](O)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@]1(C)C[C@@H]2OC(=O)CC(C)C
InChIInChI=1S/C35H56O9/c1-11-13-26(37)42-24-17-35(10)25(43-28(39)15-19(3)4)18-34(9)23(30(35)29(24)20(5)6)16-21(7)31(40)32(41-22(8)36)33(34)44-27(38)14-12-2/h16,19-20,23-25,29-33,40H,11-15,17-18H2,1-10H3/t23-,24+,25+,29+,30+,31+,32+,33-,34-,35+/m1/s1
InChIKeyPOQWRACGNLLJCO-GYTSDOFKSA-N
XLogP5.95
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] 3-methylbutanoate?
The IUPAC name of [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] 3-methylbutanoate (CID 25135804) is [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] 3-methylbutanoate?
The canonical SMILES for [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] 3-methylbutanoate is CCCC(=O)O[C@H]1C[C@]2(C)[C@H]([C@H]1C(C)C)[C@H]1C=C(C)[C@H](O)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@]1(C)C[C@@H]2OC(=O)CC(C)C.
What is the InChIKey of [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] 3-methylbutanoate?
The InChIKey is POQWRACGNLLJCO-GYTSDOFKSA-N. The full InChI is InChI=1S/C35H56O9/c1-11-13-26(37)42-24-17-35(10)25(43-28(39)15-19(3)4)18-34(9)23(30(35)29(24)20(5)6)16-21(7)31(40)32(41-22(8)36)33(34)44-27(38)14-12-2/h16,19-20,23-25,29-33,40H,11-15,17-18H2,1-10H3/t23-,24+,25+,29+,30+,31+,32+,33-,34-,35+/m1/s1.
What are the key properties of [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] 3-methylbutanoate?
[(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] 3-methylbutanoate has a molecular weight of 620.82 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] 3-methylbutanoate is sourced from PubChem (CID 25135804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).