(1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene

C28H40O7 — CID 101162208

IUPAC(1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene
SMILESC1=C[C@H]2O[C@H]3CC[C@H]4O[C@H]5CC[C@H]6O[C@H]7C=CCO[C@@H]7CC[C@@H]6O[C@@H]5CC[C@@H]4O[C@@H]3CC[C@@H]2OC1
InChIInChI=1S/C28H40O7/c1-3-19-17(29-15-1)5-7-21-23(31-19)9-11-27-25(33-21)13-14-26-28(35-27)12-10-24-22(34-26)8-6-18-20(32-24)4-2-16-30-18/h1-4,17-28H,5-16H2/t17-,18+,19+,20-,21+,22-,23-,24+,25-,26+,27+,28-
InChIKeyURSWZLVIDCHXPT-JCFXSKNESA-N
MW488.62 g/mol
LogP3.63
Rot. Bonds

About (1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene

(1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene (PubChem CID 101162208) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is (1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene.

Molecular Properties

Compound Name(1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene
PubChem CID101162208
Molecular FormulaC28H40O7
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Name(1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene
SMILESC1=C[C@H]2O[C@H]3CC[C@H]4O[C@H]5CC[C@H]6O[C@H]7C=CCO[C@@H]7CC[C@@H]6O[C@@H]5CC[C@@H]4O[C@@H]3CC[C@@H]2OC1
InChIInChI=1S/C28H40O7/c1-3-19-17(29-15-1)5-7-21-23(31-19)9-11-27-25(33-21)13-14-26-28(35-27)12-10-24-22(34-26)8-6-18-20(32-24)4-2-16-30-18/h1-4,17-28H,5-16H2/t17-,18+,19+,20-,21+,22-,23-,24+,25-,26+,27+,28-
InChIKeyURSWZLVIDCHXPT-JCFXSKNESA-N
XLogP3.63
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene?
The IUPAC name of (1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene (CID 101162208) is (1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene.
What is the SMILES notation for (1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene?
The canonical SMILES for (1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene is C1=C[C@H]2O[C@H]3CC[C@H]4O[C@H]5CC[C@H]6O[C@H]7C=CCO[C@@H]7CC[C@@H]6O[C@@H]5CC[C@@H]4O[C@@H]3CC[C@@H]2OC1.
What is the InChIKey of (1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene?
The InChIKey is URSWZLVIDCHXPT-JCFXSKNESA-N. The full InChI is InChI=1S/C28H40O7/c1-3-19-17(29-15-1)5-7-21-23(31-19)9-11-27-25(33-21)13-14-26-28(35-27)12-10-24-22(34-26)8-6-18-20(32-24)4-2-16-30-18/h1-4,17-28H,5-16H2/t17-,18+,19+,20-,21+,22-,23-,24+,25-,26+,27+,28-.
What are the key properties of (1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene?
(1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene has a molecular weight of 488.62 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,8S,13R,16S,18R,21S,23R,26S,31R,33S)-2,7,12,17,22,27,32-heptaoxaheptacyclo[19.14.0.03,18.06,16.08,13.023,33.026,31]pentatriaconta-9,29-diene is sourced from PubChem (CID 101162208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).