[(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] pentanoate

C39H62O11 — CID 25135701

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] pentanoate
SMILESCCCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](O)[C@H](OC(C)=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/C39H62O11/c1-11-15-19-30(44)48-34-31(22(5)6)32-25-20-23(7)33(45)35(46-24(8)40)36(49-28(42)17-13-3)38(25,9)21-26(47-27(41)16-12-2)39(32,10)37(34)50-29(43)18-14-4/h20,22,25-26,31-37,45H,11-19,21H2,1-10H3/t25-,26+,31-,32+,33+,34-,35+,36-,37+,38-,39+/m1/s1
InChIKeyINJPRTBCZDYGGA-KONRAZDYSA-N
MW706.91 g/mol
LogP6.41
Rot. Bonds15

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] pentanoate

[(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] pentanoate (PubChem CID 25135701) 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] pentanoate.

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] pentanoate
PubChem CID25135701
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] pentanoate
SMILESCCCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](O)[C@H](OC(C)=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/C39H62O11/c1-11-15-19-30(44)48-34-31(22(5)6)32-25-20-23(7)33(45)35(46-24(8)40)36(49-28(42)17-13-3)38(25,9)21-26(47-27(41)16-12-2)39(32,10)37(34)50-29(43)18-14-4/h20,22,25-26,31-37,45H,11-19,21H2,1-10H3/t25-,26+,31-,32+,33+,34-,35+,36-,37+,38-,39+/m1/s1
InChIKeyINJPRTBCZDYGGA-KONRAZDYSA-N
XLogP6.41
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.91
LogP ≤ 56.41
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] pentanoate 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] pentanoate?
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] pentanoate (CID 25135701) 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] pentanoate.
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] pentanoate?
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] pentanoate is CCCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](O)[C@H](OC(C)=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)-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] pentanoate?
The InChIKey is INJPRTBCZDYGGA-KONRAZDYSA-N. The full InChI is InChI=1S/C39H62O11/c1-11-15-19-30(44)48-34-31(22(5)6)32-25-20-23(7)33(45)35(46-24(8)40)36(49-28(42)17-13-3)38(25,9)21-26(47-27(41)16-12-2)39(32,10)37(34)50-29(43)18-14-4/h20,22,25-26,31-37,45H,11-19,21H2,1-10H3/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] pentanoate?
[(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] pentanoate has a molecular weight of 706.91 g/mol, XLogP of 6.41, 15 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] pentanoate is sourced from PubChem (CID 25135701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).