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

C38H60O11 — CID 25135805

IUPAC[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](OC(C)=O)[C@H](O)[C@@H](OC(=O)CCC)[C@]3(C)C[C@H](OC(=O)CCC)[C@]2(C)[C@H]1OC(=O)CCC
InChIInChI=1S/C38H60O11/c1-11-15-26(40)46-25-20-37(9)24(19-22(7)33(45-23(8)39)32(44)35(37)48-28(42)17-13-3)31-30(21(5)6)34(47-27(41)16-12-2)36(38(25,31)10)49-29(43)18-14-4/h19,21,24-25,30-36,44H,11-18,20H2,1-10H3/t24-,25+,30-,31+,32+,33+,34-,35-,36+,37-,38+/m1/s1
InChIKeyMIKVSZXTTYIXJT-RLZBCHFNSA-N
MW692.89 g/mol
LogP6.02
Rot. Bonds14

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

[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate (PubChem CID 25135805) has the molecular formula C38H60O11 and a molecular weight of 692.89 g/mol. Its IUPAC name is [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate.

Molecular Properties

Compound Name[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate
PubChem CID25135805
Molecular FormulaC38H60O11
Molecular Weight692.89 g/mol
Exact Mass692.41
IUPAC Name[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](OC(C)=O)[C@H](O)[C@@H](OC(=O)CCC)[C@]3(C)C[C@H](OC(=O)CCC)[C@]2(C)[C@H]1OC(=O)CCC
InChIInChI=1S/C38H60O11/c1-11-15-26(40)46-25-20-37(9)24(19-22(7)33(45-23(8)39)32(44)35(37)48-28(42)17-13-3)31-30(21(5)6)34(47-27(41)16-12-2)36(38(25,31)10)49-29(43)18-14-4/h19,21,24-25,30-36,44H,11-18,20H2,1-10H3/t24-,25+,30-,31+,32+,33+,34-,35-,36+,37-,38+/m1/s1
InChIKeyMIKVSZXTTYIXJT-RLZBCHFNSA-N
XLogP6.02
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 56.02
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)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate 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)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate?
The IUPAC name of [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate (CID 25135805) is [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate.
What is the SMILES notation for [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate?
The canonical SMILES for [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate is CCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](OC(C)=O)[C@H](O)[C@@H](OC(=O)CCC)[C@]3(C)C[C@H](OC(=O)CCC)[C@]2(C)[C@H]1OC(=O)CCC.
What is the InChIKey of [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate?
The InChIKey is MIKVSZXTTYIXJT-RLZBCHFNSA-N. The full InChI is InChI=1S/C38H60O11/c1-11-15-26(40)46-25-20-37(9)24(19-22(7)33(45-23(8)39)32(44)35(37)48-28(42)17-13-3)31-30(21(5)6)34(47-27(41)16-12-2)36(38(25,31)10)49-29(43)18-14-4/h19,21,24-25,30-36,44H,11-18,20H2,1-10H3/t24-,25+,30-,31+,32+,33+,34-,35-,36+,37-,38+/m1/s1.
What are the key properties of [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate?
[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate has a molecular weight of 692.89 g/mol, XLogP of 6.02, 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)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate is sourced from PubChem (CID 25135805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).