[(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-4,8-diacetyloxy-6-butanoyloxy-7-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

C32H50O9 — CID 25135937

IUPAC[(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-4,8-diacetyloxy-6-butanoyloxy-7-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](OC(C)=O)[C@H](O)[C@@H](OC(=O)CCC)[C@]1(C)C[C@@H]2OC(C)=O
InChIInChI=1S/C32H50O9/c1-10-12-24(35)40-22-15-32(9)23(38-19(6)33)16-31(8)21(27(32)26(22)17(3)4)14-18(5)29(39-20(7)34)28(37)30(31)41-25(36)13-11-2/h14,17,21-23,26-30,37H,10-13,15-16H2,1-9H3/t21-,22+,23+,26+,27+,28+,29+,30-,31-,32+/m1/s1
InChIKeyPZBZPMVERFDPDD-AQEUHLRASA-N
MW578.74 g/mol
LogP4.92
Rot. Bonds9

About [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-4,8-diacetyloxy-6-butanoyloxy-7-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)-4,8-diacetyloxy-6-butanoyloxy-7-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 25135937) has the molecular formula C32H50O9 and a molecular weight of 578.74 g/mol. Its IUPAC name is [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-4,8-diacetyloxy-6-butanoyloxy-7-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)-4,8-diacetyloxy-6-butanoyloxy-7-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 CID25135937
Molecular FormulaC32H50O9
Molecular Weight578.74 g/mol
Exact Mass578.35
IUPAC Name[(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-4,8-diacetyloxy-6-butanoyloxy-7-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](OC(C)=O)[C@H](O)[C@@H](OC(=O)CCC)[C@]1(C)C[C@@H]2OC(C)=O
InChIInChI=1S/C32H50O9/c1-10-12-24(35)40-22-15-32(9)23(38-19(6)33)16-31(8)21(27(32)26(22)17(3)4)14-18(5)29(39-20(7)34)28(37)30(31)41-25(36)13-11-2/h14,17,21-23,26-30,37H,10-13,15-16H2,1-9H3/t21-,22+,23+,26+,27+,28+,29+,30-,31-,32+/m1/s1
InChIKeyPZBZPMVERFDPDD-AQEUHLRASA-N
XLogP4.92
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 54.92
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)-4,8-diacetyloxy-6-butanoyloxy-7-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)-4,8-diacetyloxy-6-butanoyloxy-7-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)-4,8-diacetyloxy-6-butanoyloxy-7-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 25135937) is [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-4,8-diacetyloxy-6-butanoyloxy-7-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)-4,8-diacetyloxy-6-butanoyloxy-7-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)-4,8-diacetyloxy-6-butanoyloxy-7-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](OC(C)=O)[C@H](O)[C@@H](OC(=O)CCC)[C@]1(C)C[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-4,8-diacetyloxy-6-butanoyloxy-7-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 PZBZPMVERFDPDD-AQEUHLRASA-N. The full InChI is InChI=1S/C32H50O9/c1-10-12-24(35)40-22-15-32(9)23(38-19(6)33)16-31(8)21(27(32)26(22)17(3)4)14-18(5)29(39-20(7)34)28(37)30(31)41-25(36)13-11-2/h14,17,21-23,26-30,37H,10-13,15-16H2,1-9H3/t21-,22+,23+,26+,27+,28+,29+,30-,31-,32+/m1/s1.
What are the key properties of [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-4,8-diacetyloxy-6-butanoyloxy-7-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)-4,8-diacetyloxy-6-butanoyloxy-7-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 578.74 g/mol, XLogP of 4.92, 9 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)-4,8-diacetyloxy-6-butanoyloxy-7-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 25135937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).