[(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate

C26H40O6 — CID 158483968

IUPAC[(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate
SMILESC=C(CCC)OO[C@H]1CC[C@@]2(C)C(=CC(O)C3C4CCC(OC(=O)CC)[C@@]4(C)COC32)C1
InChIInChI=1S/C26H40O6/c1-6-8-16(3)31-32-18-11-12-25(4)17(13-18)14-20(27)23-19-9-10-21(30-22(28)7-2)26(19,5)15-29-24(23)25/h14,18-21,23-24,27H,3,6-13,15H2,1-2,4-5H3/t18-,19?,20?,21?,23?,24?,25-,26-/m0/s1
InChIKeyOJYSRYPALSMRON-MCJZQFMWSA-N
MW448.60 g/mol
LogP4.86
Rot. Bonds7

About [(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate

[(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate (PubChem CID 158483968) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate.

Molecular Properties

Compound Name[(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate
PubChem CID158483968
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name[(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate
SMILESC=C(CCC)OO[C@H]1CC[C@@]2(C)C(=CC(O)C3C4CCC(OC(=O)CC)[C@@]4(C)COC32)C1
InChIInChI=1S/C26H40O6/c1-6-8-16(3)31-32-18-11-12-25(4)17(13-18)14-20(27)23-19-9-10-21(30-22(28)7-2)26(19,5)15-29-24(23)25/h14,18-21,23-24,27H,3,6-13,15H2,1-2,4-5H3/t18-,19?,20?,21?,23?,24?,25-,26-/m0/s1
InChIKeyOJYSRYPALSMRON-MCJZQFMWSA-N
XLogP4.86
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate with MolForge

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Related Compounds

[(2S,5S,14S,15R)-9-hydroxy-2,15-dimethyl-14-propanoyloxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl] pentanoate
CID 42621199
[(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate
CID 59748853
[(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate
CID 59748866
[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 124899343
[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanoate
CID 10270782
[(3S,3aS,5aS,5bR,8S,10aR,10bS)-3-acetyloxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl] acetate
CID 10948400
4-[[(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 22826218
(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) butanoate
CID 166888663
[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate
CID 10280982
[(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate
CID 163762213
[(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10916485
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031709

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate?
The IUPAC name of [(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate (CID 158483968) is [(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate.
What is the SMILES notation for [(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate?
The canonical SMILES for [(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate is C=C(CCC)OO[C@H]1CC[C@@]2(C)C(=CC(O)C3C4CCC(OC(=O)CC)[C@@]4(C)COC32)C1.
What is the InChIKey of [(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate?
The InChIKey is OJYSRYPALSMRON-MCJZQFMWSA-N. The full InChI is InChI=1S/C26H40O6/c1-6-8-16(3)31-32-18-11-12-25(4)17(13-18)14-20(27)23-19-9-10-21(30-22(28)7-2)26(19,5)15-29-24(23)25/h14,18-21,23-24,27H,3,6-13,15H2,1-2,4-5H3/t18-,19?,20?,21?,23?,24?,25-,26-/m0/s1.
What are the key properties of [(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate?
[(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate has a molecular weight of 448.60 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate is sourced from PubChem (CID 158483968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).