(1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane

C25H38O7 — CID 101162206

IUPAC(1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane
SMILESC1CO[C@@H]2CC[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7OCCC[C@H]7O[C@H]6CC[C@H]5O[C@H]4C[C@H]3O[C@H]2C1
InChIInChI=1S/C25H38O7/c1-3-15-14(26-9-1)5-6-18-22(29-15)12-24-25(30-18)13-23-19(31-24)8-7-17-21(32-23)11-20-16(28-17)4-2-10-27-20/h14-25H,1-13H2/t14-,15+,16-,17+,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1
InChIKeyWTOBGJCQJKXPED-HRVGOFQLSA-N
MW450.57 g/mol
LogP2.91
Rot. Bonds

About (1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane

(1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane (PubChem CID 101162206) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is (1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane.

Molecular Properties

Compound Name(1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane
PubChem CID101162206
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name(1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane
SMILESC1CO[C@@H]2CC[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7OCCC[C@H]7O[C@H]6CC[C@H]5O[C@H]4C[C@H]3O[C@H]2C1
InChIInChI=1S/C25H38O7/c1-3-15-14(26-9-1)5-6-18-22(29-15)12-24-25(30-18)13-23-19(31-24)8-7-17-21(32-23)11-20-16(28-17)4-2-10-27-20/h14-25H,1-13H2/t14-,15+,16-,17+,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1
InChIKeyWTOBGJCQJKXPED-HRVGOFQLSA-N
XLogP2.91
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane?
The IUPAC name of (1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane (CID 101162206) is (1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane.
What is the SMILES notation for (1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane?
The canonical SMILES for (1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane is C1CO[C@@H]2CC[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7OCCC[C@H]7O[C@H]6CC[C@H]5O[C@H]4C[C@H]3O[C@H]2C1.
What is the InChIKey of (1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane?
The InChIKey is WTOBGJCQJKXPED-HRVGOFQLSA-N. The full InChI is InChI=1S/C25H38O7/c1-3-15-14(26-9-1)5-6-18-22(29-15)12-24-25(30-18)13-23-19(31-24)8-7-17-21(32-23)11-20-16(28-17)4-2-10-27-20/h14-25H,1-13H2/t14-,15+,16-,17+,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1.
What are the key properties of (1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane?
(1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane has a molecular weight of 450.57 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane is sourced from PubChem (CID 101162206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).