[(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate

C30H48O5 — CID 125031945

IUPAC[(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)[C@@H]4O[C@@H]4[C@H](C)C(C)C)[C@@]34CC[C@]2(C1)OO4
InChIInChI=1S/C30H48O5/c1-17(2)18(3)25-26(33-25)19(4)22-8-9-23-27(22,6)12-11-24-28(7)13-10-21(32-20(5)31)16-29(28)14-15-30(23,24)35-34-29/h17-19,21-26H,8-16H2,1-7H3/t18-,19+,21-,22+,23-,24+,25-,26+,27-,28-,29-,30+/m1/s1
InChIKeyTUUMXOVLVDUNHM-ZRHDOZTOSA-N
MW488.71 g/mol
LogP6.48
Rot. Bonds5

About [(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate

[(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate (PubChem CID 125031945) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is [(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
PubChem CID125031945
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name[(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)[C@@H]4O[C@@H]4[C@H](C)C(C)C)[C@@]34CC[C@]2(C1)OO4
InChIInChI=1S/C30H48O5/c1-17(2)18(3)25-26(33-25)19(4)22-8-9-23-27(22,6)12-11-24-28(7)13-10-21(32-20(5)31)16-29(28)14-15-30(23,24)35-34-29/h17-19,21-26H,8-16H2,1-7H3/t18-,19+,21-,22+,23-,24+,25-,26+,27-,28-,29-,30+/m1/s1
InChIKeyTUUMXOVLVDUNHM-ZRHDOZTOSA-N
XLogP6.48
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate with MolForge

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Related Compounds

[(1S,2S,5S,6R,9S,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
CID 125031332
[(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
CID 45044421
6,10-dimethyl-5-(6-methyl-5-methylideneheptan-2-yl)-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-ol
CID 78158036
[(1S,2S,5S,6R,9S,10R,13R,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] acetate
CID 125032204
[(1R,3S,4R,6S,8S,11R,12R,15R,16R,19R)-11,15-dimethyl-16-[(2R)-6-methylheptan-2-yl]-2,5-dioxahexacyclo[10.7.0.01,3.04,6.06,11.015,19]nonadecan-8-yl] acetate
CID 102469208
[(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
CID 125029804
[(1S,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
CID 45044819
[(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate
CID 99600732
[(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate
CID 58114872
[(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163417898
[(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
CID 125030407
(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate?
The IUPAC name of [(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate (CID 125031945) is [(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate.
What is the SMILES notation for [(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate?
The canonical SMILES for [(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)[C@@H]4O[C@@H]4[C@H](C)C(C)C)[C@@]34CC[C@]2(C1)OO4.
What is the InChIKey of [(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate?
The InChIKey is TUUMXOVLVDUNHM-ZRHDOZTOSA-N. The full InChI is InChI=1S/C30H48O5/c1-17(2)18(3)25-26(33-25)19(4)22-8-9-23-27(22,6)12-11-24-28(7)13-10-21(32-20(5)31)16-29(28)14-15-30(23,24)35-34-29/h17-19,21-26H,8-16H2,1-7H3/t18-,19+,21-,22+,23-,24+,25-,26+,27-,28-,29-,30+/m1/s1.
What are the key properties of [(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate?
[(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate has a molecular weight of 488.71 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate is sourced from PubChem (CID 125031945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).