[(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate

C27H38O6 — CID 23267105

IUPAC[(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@H](OC(C)=O)C[C@@H]1[C@@H]2CC[C@]2(C)C3=C(C)CC(=O)OC3C[C@@H]12
InChIInChI=1S/C27H38O6/c1-14-10-24(30)33-23-13-20-18-12-22(32-16(3)29)21-11-17(31-15(2)28)6-8-26(21,4)19(18)7-9-27(20,5)25(14)23/h17-23H,6-13H2,1-5H3/t17-,18+,19-,20-,21+,22+,23?,26+,27-/m0/s1
InChIKeyIIQYSHWOCXLSQZ-KRKWAGQKSA-N
MW458.60 g/mol
LogP4.74
Rot. Bonds2

About [(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate

[(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate (PubChem CID 23267105) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate
PubChem CID23267105
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name[(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@H](OC(C)=O)C[C@@H]1[C@@H]2CC[C@]2(C)C3=C(C)CC(=O)OC3C[C@@H]12
InChIInChI=1S/C27H38O6/c1-14-10-24(30)33-23-13-20-18-12-22(32-16(3)29)21-11-17(31-15(2)28)6-8-26(21,4)19(18)7-9-27(20,5)25(14)23/h17-23H,6-13H2,1-5H3/t17-,18+,19-,20-,21+,22+,23?,26+,27-/m0/s1
InChIKeyIIQYSHWOCXLSQZ-KRKWAGQKSA-N
XLogP4.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate with MolForge

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Related Compounds

(6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 71337782
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574650
[(3R,5S,6S,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 88748253
[(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 125030712
[(5S,6S,8R,9S,10R,13S,14S,16S)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 99573623
[(5S,6R,8R,9S,10R,13S,14S)-17-acetyloxy-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134882960
[(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 123729814
[(3R,5S,6S,8S,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601673
[(3S,6R,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 160621845
[(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15541547
(4a,6a,8-trimethyl-7-oxo-2,3,4,4b,5,6,10,10a,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl) acetate
CID 557725

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate?
The IUPAC name of [(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate (CID 23267105) is [(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate.
What is the SMILES notation for [(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate?
The canonical SMILES for [(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@H](OC(C)=O)C[C@@H]1[C@@H]2CC[C@]2(C)C3=C(C)CC(=O)OC3C[C@@H]12.
What is the InChIKey of [(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate?
The InChIKey is IIQYSHWOCXLSQZ-KRKWAGQKSA-N. The full InChI is InChI=1S/C27H38O6/c1-14-10-24(30)33-23-13-20-18-12-22(32-16(3)29)21-11-17(31-15(2)28)6-8-26(21,4)19(18)7-9-27(20,5)25(14)23/h17-23H,6-13H2,1-5H3/t17-,18+,19-,20-,21+,22+,23?,26+,27-/m0/s1.
What are the key properties of [(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate?
[(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate has a molecular weight of 458.60 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate is sourced from PubChem (CID 23267105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).