[(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate

C38H50O15 — CID 162919194

IUPAC[(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
SMILESC=C1[C@@H]([C@]2(C)C(CC(=O)OC)[C@@](C)(COC(C)=O)OC(=O)C[C@@H]2OC(C)=O)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]132
InChIInChI=1S/C38H50O15/c1-10-19(2)31(44)34(45)51-33-32(49-18-39)30(20(3)38-27(52-38)13-24(37(33,38)8)23-11-12-47-16-23)36(7)25(14-28(42)46-9)35(6,17-48-21(4)40)53-29(43)15-26(36)50-22(5)41/h11-12,16,18-19,24-27,30-33,44H,3,10,13-15,17H2,1-2,4-9H3/t19-,24-,25?,26+,27-,30-,31-,32-,33+,35-,36-,37-,38-/m1/s1
InChIKeyODQAMASOLVEWMG-YDWPNUQHSA-N
MW746.80 g/mol
LogP3.34
Rot. Bonds13

About [(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate

[(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate (PubChem CID 162919194) has the molecular formula C38H50O15 and a molecular weight of 746.80 g/mol. Its IUPAC name is [(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate.

Molecular Properties

Compound Name[(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
PubChem CID162919194
Molecular FormulaC38H50O15
Molecular Weight746.80 g/mol
Exact Mass746.31
IUPAC Name[(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
SMILESC=C1[C@@H]([C@]2(C)C(CC(=O)OC)[C@@](C)(COC(C)=O)OC(=O)C[C@@H]2OC(C)=O)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]132
InChIInChI=1S/C38H50O15/c1-10-19(2)31(44)34(45)51-33-32(49-18-39)30(20(3)38-27(52-38)13-24(37(33,38)8)23-11-12-47-16-23)36(7)25(14-28(42)46-9)35(6,17-48-21(4)40)53-29(43)15-26(36)50-22(5)41/h11-12,16,18-19,24-27,30-33,44H,3,10,13-15,17H2,1-2,4-9H3/t19-,24-,25?,26+,27-,30-,31-,32-,33+,35-,36-,37-,38-/m1/s1
InChIKeyODQAMASOLVEWMG-YDWPNUQHSA-N
XLogP3.34
TPSA203.70 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.80
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,3aR,4R,5R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
CID 163019947
[(3S,3aR,4R,5R)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 2-hydroxy-3-methylpentanoate
CID 6708588
[(3S,3aS,4R,5R,6S,7aS)-6-[(2R,3S,4S,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
CID 163019946
[(1aR,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R)-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3H-oxepin-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
CID 162993854
[(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate
CID 15886238
[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
CID 162983400
[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4S)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
CID 162983399
2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid
CID 75597911
[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate
CID 24770858
[(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
CID 163033398
methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
CID 6326189
[(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
CID 162962817

Frequently Asked Questions

What is the IUPAC name of [(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate?
The IUPAC name of [(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate (CID 162919194) is [(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate.
What is the SMILES notation for [(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate?
The canonical SMILES for [(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate is C=C1[C@@H]([C@]2(C)C(CC(=O)OC)[C@@](C)(COC(C)=O)OC(=O)C[C@@H]2OC(C)=O)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]132.
What is the InChIKey of [(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate?
The InChIKey is ODQAMASOLVEWMG-YDWPNUQHSA-N. The full InChI is InChI=1S/C38H50O15/c1-10-19(2)31(44)34(45)51-33-32(49-18-39)30(20(3)38-27(52-38)13-24(37(33,38)8)23-11-12-47-16-23)36(7)25(14-28(42)46-9)35(6,17-48-21(4)40)53-29(43)15-26(36)50-22(5)41/h11-12,16,18-19,24-27,30-33,44H,3,10,13-15,17H2,1-2,4-9H3/t19-,24-,25?,26+,27-,30-,31-,32-,33+,35-,36-,37-,38-/m1/s1.
What are the key properties of [(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate?
[(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate has a molecular weight of 746.80 g/mol, XLogP of 3.34, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate is sourced from PubChem (CID 162919194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).