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

C37H58O11 — CID 25135807

IUPAC[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-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]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)CC)[C@]2(C)[C@H]1OC(=O)CCC
InChIInChI=1S/C37H58O11/c1-11-15-26(40)46-32-29(20(5)6)30-23-18-21(7)31(43)33(44-22(8)38)34(47-27(41)16-12-2)36(23,9)19-24(45-25(39)14-4)37(30,10)35(32)48-28(42)17-13-3/h18,20,23-24,29-35,43H,11-17,19H2,1-10H3/t23-,24+,29-,30+,31+,32-,33+,34-,35+,36-,37+/m1/s1
InChIKeyKIYAOSXQIPPTIE-NHSDXWANSA-N
MW678.86 g/mol
LogP5.63
Rot. Bonds13

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

[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] butanoate (PubChem CID 25135807) has the molecular formula C37H58O11 and a molecular weight of 678.86 g/mol. Its IUPAC name is [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-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,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] butanoate
PubChem CID25135807
Molecular FormulaC37H58O11
Molecular Weight678.86 g/mol
Exact Mass678.40
IUPAC Name[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-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]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)CC)[C@]2(C)[C@H]1OC(=O)CCC
InChIInChI=1S/C37H58O11/c1-11-15-26(40)46-32-29(20(5)6)30-23-18-21(7)31(43)33(44-22(8)38)34(47-27(41)16-12-2)36(23,9)19-24(45-25(39)14-4)37(30,10)35(32)48-28(42)17-13-3/h18,20,23-24,29-35,43H,11-17,19H2,1-10H3/t23-,24+,29-,30+,31+,32-,33+,34-,35+,36-,37+/m1/s1
InChIKeyKIYAOSXQIPPTIE-NHSDXWANSA-N
XLogP5.63
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 55.63
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-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-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,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-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,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] butanoate (CID 25135807) is [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-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,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-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,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-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]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)CC)[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-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] butanoate?
The InChIKey is KIYAOSXQIPPTIE-NHSDXWANSA-N. The full InChI is InChI=1S/C37H58O11/c1-11-15-26(40)46-32-29(20(5)6)30-23-18-21(7)31(43)33(44-22(8)38)34(47-27(41)16-12-2)36(23,9)19-24(45-25(39)14-4)37(30,10)35(32)48-28(42)17-13-3/h18,20,23-24,29-35,43H,11-17,19H2,1-10H3/t23-,24+,29-,30+,31+,32-,33+,34-,35+,36-,37+/m1/s1.
What are the key properties of [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] butanoate?
[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-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 678.86 g/mol, XLogP of 5.63, 13 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-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-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 25135807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).