[2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate

C25H34O8 — CID 125032115

IUPAC[2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@]23CC[C@]2(O)C[C@H](OC(C)=O)CC[C@@]12C(=O)O3
InChIInChI=1S/C25H34O8/c1-14(26)31-13-18(28)17-4-5-19-22(17,3)8-7-20-24-9-6-16(32-15(2)27)12-23(24,30)10-11-25(19,20)33-21(24)29/h16-17,19-20,30H,4-13H2,1-3H3/t16-,17+,19+,20+,22-,23+,24+,25-/m1/s1
InChIKeyVDWUGXMQDCKVAL-LKLSUDIMSA-N
MW462.54 g/mol
LogP2.48
Rot. Bonds4

About [2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate

[2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate (PubChem CID 125032115) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is [2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate
PubChem CID125032115
Molecular FormulaC25H34O8
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Name[2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@]23CC[C@]2(O)C[C@H](OC(C)=O)CC[C@@]12C(=O)O3
InChIInChI=1S/C25H34O8/c1-14(26)31-13-18(28)17-4-5-19-22(17,3)8-7-20-24-9-6-16(32-15(2)27)12-23(24,30)10-11-25(19,20)33-21(24)29/h16-17,19-20,30H,4-13H2,1-3H3/t16-,17+,19+,20+,22-,23+,24+,25-/m1/s1
InChIKeyVDWUGXMQDCKVAL-LKLSUDIMSA-N
XLogP2.48
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

(1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid
CID 124921882
(6R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid
CID 45044754
ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate
CID 124922423
[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99571723
[2-[(3R,5S,8R,9S,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029952
[(1R,2S,5R,6R,9S,10S,13R,15S,18R)-13,18-dihydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 124920502
[13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 5073665
[2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 4624157
[2-[(6S)-6-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 45044635
(1R,2S,5S,6R,9S,10S,13R,18R)-13-hydroxy-6-(2-hydroxyacetyl)-18-methoxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-one
CID 124911206
[2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355376
[2-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3804973

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate (CID 125032115) is [2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@]23CC[C@]2(O)C[C@H](OC(C)=O)CC[C@@]12C(=O)O3.
What is the InChIKey of [2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate?
The InChIKey is VDWUGXMQDCKVAL-LKLSUDIMSA-N. The full InChI is InChI=1S/C25H34O8/c1-14(26)31-13-18(28)17-4-5-19-22(17,3)8-7-20-24-9-6-16(32-15(2)27)12-23(24,30)10-11-25(19,20)33-21(24)29/h16-17,19-20,30H,4-13H2,1-3H3/t16-,17+,19+,20+,22-,23+,24+,25-/m1/s1.
What are the key properties of [2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate?
[2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate has a molecular weight of 462.54 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 125032115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).