[(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-4,6-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-2-yl] butanoate

C34H54O9 — CID 11017490

IUPAC[(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-4,6-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-2-yl] butanoate
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)CCC
InChIInChI=1S/C34H54O9/c1-10-13-25(36)41-23-17-34(9)24(42-26(37)14-11-2)18-33(8)22(29(34)28(23)19(4)5)16-20(6)30(39)31(40-21(7)35)32(33)43-27(38)15-12-3/h16,19,22-24,28-32,39H,10-15,17-18H2,1-9H3/t22-,23+,24+,28+,29+,30+,31+,32-,33-,34+/m1/s1
InChIKeyYEPVPAZPYFWXRV-VJHQNTRZSA-N
MW606.80 g/mol
LogP5.70
Rot. Bonds11

About [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-4,6-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-2-yl] butanoate

[(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-4,6-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-2-yl] butanoate (PubChem CID 11017490) has the molecular formula C34H54O9 and a molecular weight of 606.80 g/mol. Its IUPAC name is [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-4,6-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-2-yl] butanoate.

Molecular Properties

Compound Name[(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-4,6-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-2-yl] butanoate
PubChem CID11017490
Molecular FormulaC34H54O9
Molecular Weight606.80 g/mol
Exact Mass606.38
IUPAC Name[(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-4,6-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-2-yl] butanoate
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)CCC
InChIInChI=1S/C34H54O9/c1-10-13-25(36)41-23-17-34(9)24(42-26(37)14-11-2)18-33(8)22(29(34)28(23)19(4)5)16-20(6)30(39)31(40-21(7)35)32(33)43-27(38)15-12-3/h16,19,22-24,28-32,39H,10-15,17-18H2,1-9H3/t22-,23+,24+,28+,29+,30+,31+,32-,33-,34+/m1/s1
InChIKeyYEPVPAZPYFWXRV-VJHQNTRZSA-N
XLogP5.70
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 55.70
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-4,6-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-2-yl] butanoate 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-4,6-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-2-yl] butanoate?
The IUPAC name of [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-4,6-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-2-yl] butanoate (CID 11017490) is [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-4,6-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-2-yl] butanoate.
What is the SMILES notation for [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-4,6-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-2-yl] butanoate?
The canonical SMILES for [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-4,6-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-2-yl] butanoate 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)CCC.
What is the InChIKey of [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-4,6-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-2-yl] butanoate?
The InChIKey is YEPVPAZPYFWXRV-VJHQNTRZSA-N. The full InChI is InChI=1S/C34H54O9/c1-10-13-25(36)41-23-17-34(9)24(42-26(37)14-11-2)18-33(8)22(29(34)28(23)19(4)5)16-20(6)30(39)31(40-21(7)35)32(33)43-27(38)15-12-3/h16,19,22-24,28-32,39H,10-15,17-18H2,1-9H3/t22-,23+,24+,28+,29+,30+,31+,32-,33-,34+/m1/s1.
What are the key properties of [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-4,6-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-2-yl] butanoate?
[(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-4,6-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-2-yl] butanoate has a molecular weight of 606.80 g/mol, XLogP of 5.70, 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-4,6-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-2-yl] butanoate is sourced from PubChem (CID 11017490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).