[(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

C26H40O6 — CID 42621199

IUPAC[(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
SMILESCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(O)C3C2OC[C@@]2(C)C3CC[C@@H]2OC(=O)CC)C1
InChIInChI=1S/C26H40O6/c1-5-7-8-22(29)31-17-11-12-25(3)16(13-17)14-19(27)23-18-9-10-20(32-21(28)6-2)26(18,4)15-30-24(23)25/h14,17-20,23-24,27H,5-13,15H2,1-4H3/t17-,18?,19?,20-,23?,24?,25-,26-/m0/s1
InChIKeyYLJBVRSUARDSNL-GRZKJIPYSA-N
MW448.60 g/mol
LogP4.33
Rot. Bonds6

About [(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

[(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 (PubChem CID 42621199) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID42621199
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name[(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
SMILESCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(O)C3C2OC[C@@]2(C)C3CC[C@@H]2OC(=O)CC)C1
InChIInChI=1S/C26H40O6/c1-5-7-8-22(29)31-17-11-12-25(3)16(13-17)14-19(27)23-18-9-10-20(32-21(28)6-2)26(18,4)15-30-24(23)25/h14,17-20,23-24,27H,5-13,15H2,1-4H3/t17-,18?,19?,20-,23?,24?,25-,26-/m0/s1
InChIKeyYLJBVRSUARDSNL-GRZKJIPYSA-N
XLogP4.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(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,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
[(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 168849518
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 67415614
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
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 163069778
[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate
CID 91533709
(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate
CID 3413887

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(O)C3C2OC[C@@]2(C)C3CC[C@@H]2OC(=O)CC)C1.
What is the InChIKey of [(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?
The InChIKey is YLJBVRSUARDSNL-GRZKJIPYSA-N. The full InChI is InChI=1S/C26H40O6/c1-5-7-8-22(29)31-17-11-12-25(3)16(13-17)14-19(27)23-18-9-10-20(32-21(28)6-2)26(18,4)15-30-24(23)25/h14,17-20,23-24,27H,5-13,15H2,1-4H3/t17-,18?,19?,20-,23?,24?,25-,26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 448.60 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 42621199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).