[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate

C45H78O4 — CID 102320309

IUPAC[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@H]3O[C@]32C1
InChIInChI=1S/C45H78O4/c1-7-8-9-10-12-15-21-39-40(48-39)22-16-13-11-14-17-23-42(46)47-34-26-29-44(6)38-27-28-43(5)36(33(4)20-18-19-32(2)3)24-25-37(43)35(38)30-41-45(44,31-34)49-41/h32-41H,7-31H2,1-6H3/t33-,34+,35+,36-,37+,38+,39?,40?,41-,43-,44-,45-/m1/s1
InChIKeyREHGBOGBMXABCW-YGFFNVLISA-N
MW683.11 g/mol
LogP12.40
Rot. Bonds21

About [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate

[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate (PubChem CID 102320309) has the molecular formula C45H78O4 and a molecular weight of 683.11 g/mol. Its IUPAC name is [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate.

Molecular Properties

Compound Name[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate
PubChem CID102320309
Molecular FormulaC45H78O4
Molecular Weight683.11 g/mol
Exact Mass682.59
IUPAC Name[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@H]3O[C@]32C1
InChIInChI=1S/C45H78O4/c1-7-8-9-10-12-15-21-39-40(48-39)22-16-13-11-14-17-23-42(46)47-34-26-29-44(6)38-27-28-43(5)36(33(4)20-18-19-32(2)3)24-25-37(43)35(38)30-41-45(44,31-34)49-41/h32-41H,7-31H2,1-6H3/t33-,34+,35+,36-,37+,38+,39?,40?,41-,43-,44-,45-/m1/s1
InChIKeyREHGBOGBMXABCW-YGFFNVLISA-N
XLogP12.40
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.11
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate with MolForge

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Related Compounds

[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] butanoate
CID 45487927
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120
[(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate
CID 170167323
[(3S,5R,6S,8R,9R,10R,13S,14R,17S)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] heptanoate
CID 129448000
[5,6-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate
CID 3446891
(1S,2R,5R,7R,9S,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane
CID 99600503
[(1R,2R,5S,7R,9S,11R,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125036968
(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate?
The IUPAC name of [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate (CID 102320309) is [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate.
What is the SMILES notation for [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate?
The canonical SMILES for [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate is CCCCCCCCC1OC1CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@H]3O[C@]32C1.
What is the InChIKey of [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate?
The InChIKey is REHGBOGBMXABCW-YGFFNVLISA-N. The full InChI is InChI=1S/C45H78O4/c1-7-8-9-10-12-15-21-39-40(48-39)22-16-13-11-14-17-23-42(46)47-34-26-29-44(6)38-27-28-43(5)36(33(4)20-18-19-32(2)3)24-25-37(43)35(38)30-41-45(44,31-34)49-41/h32-41H,7-31H2,1-6H3/t33-,34+,35+,36-,37+,38+,39?,40?,41-,43-,44-,45-/m1/s1.
What are the key properties of [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate?
[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate has a molecular weight of 683.11 g/mol, XLogP of 12.40, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate is sourced from PubChem (CID 102320309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).