[(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate

C26H40O8 — CID 10719525

IUPAC[(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate
SMILESCO[C@]12C[C@@H](OC(C)=O)CC[C@]1(COC=O)[C@H]1CC[C@]3(C)[C@@H](C(C)OC(C)=O)CC[C@H]3[C@@H]1CO2
InChIInChI=1S/C26H40O8/c1-16(33-17(2)28)21-6-7-22-20-13-32-26(30-5)12-19(34-18(3)29)8-11-25(26,14-31-15-27)23(20)9-10-24(21,22)4/h15-16,19-23H,6-14H2,1-5H3/t16?,19-,20-,21+,22-,23-,24+,25-,26-/m0/s1
InChIKeyHNBKVKGUVBHVMF-LMXQKYQNSA-N
MW480.60 g/mol
LogP3.64
Rot. Bonds7

About [(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate

[(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate (PubChem CID 10719525) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is [(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate.

Molecular Properties

Compound Name[(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate
PubChem CID10719525
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name[(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate
SMILESCO[C@]12C[C@@H](OC(C)=O)CC[C@]1(COC=O)[C@H]1CC[C@]3(C)[C@@H](C(C)OC(C)=O)CC[C@H]3[C@@H]1CO2
InChIInChI=1S/C26H40O8/c1-16(33-17(2)28)21-6-7-22-20-13-32-26(30-5)12-19(34-18(3)29)8-11-25(26,14-31-15-27)23(20)9-10-24(21,22)4/h15-16,19-23H,6-14H2,1-5H3/t16?,19-,20-,21+,22-,23-,24+,25-,26-/m0/s1
InChIKeyHNBKVKGUVBHVMF-LMXQKYQNSA-N
XLogP3.64
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate 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

[(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate
CID 10897129
[17-(1-acetyloxyethyl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 632181
[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14332501
[(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 12020359
[(3S,3aS,5aS,5bR,8S,9aS,10Z,10aR,10bS)-3-[(1R)-1-acetyloxyethyl]-10-hydroxyimino-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
CID 101442386
[(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030355
[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-11-hydroxy-10,11,13-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573437
[(3R,5S,8R,9S,10S,11S,13R,14S,17S)-17-[(1S)-1-acetyloxyethyl]-11-hydroxy-10,11,13-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125032236
[(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22800270
[(1R)-1-[(3S,5S,8S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125030501
[(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 176729634
[(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029674

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate?
The IUPAC name of [(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate (CID 10719525) is [(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate.
What is the SMILES notation for [(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate?
The canonical SMILES for [(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate is CO[C@]12C[C@@H](OC(C)=O)CC[C@]1(COC=O)[C@H]1CC[C@]3(C)[C@@H](C(C)OC(C)=O)CC[C@H]3[C@@H]1CO2.
What is the InChIKey of [(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate?
The InChIKey is HNBKVKGUVBHVMF-LMXQKYQNSA-N. The full InChI is InChI=1S/C26H40O8/c1-16(33-17(2)28)21-6-7-22-20-13-32-26(30-5)12-19(34-18(3)29)8-11-25(26,14-31-15-27)23(20)9-10-24(21,22)4/h15-16,19-23H,6-14H2,1-5H3/t16?,19-,20-,21+,22-,23-,24+,25-,26-/m0/s1.
What are the key properties of [(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate?
[(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate has a molecular weight of 480.60 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,3bS,5aS,7S,9aR,9bS,11aS)-1-(1-acetyloxyethyl)-9a-(formyloxymethyl)-5a-methoxy-11a-methyl-2,3,3a,3b,4,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]chromen-7-yl] acetate is sourced from PubChem (CID 10719525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).